(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies

S. Sowrirajan; N. Elangovan; G. Ajithkumar; K. P. Manoj

doi:10.1080/10406638.2021.2006245

(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies

S. Sowrirajan, N. Elangovan^*, G. Ajithkumar, K. P. Manoj

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

47 Scopus citations

Abstract

(E)-4-((4-bromobenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide were synthesized with condensation of 4-bromobenzaldehyde and sulfadiazine (4BRDA). This compound characterized with FTIR and Electronic spectra in experimental part. The calculated part used for DFT mode and B3LYP with 6311++G(d,p) basic set. IR designed with B3LYP/6311++G(d,p) basic set, and UV–Vis spectra computed with TD-DFT (time-dependent density functional theory) mode with same basic set level, with IEFPCM solvation model and dimethyl sulfoxide used for solvent. ADME properties considered with Swiss ADME online tools. Molecular docking calculation calculated with patch-dock online server. The Multiwfn software used for compute the ELF, RDG and LOL.

Original language	English
Pages (from-to)	7616-7631
Number of pages	16
Journal	Polycyclic Aromatic Compounds
Volume	42
Issue number	10
DOIs	https://doi.org/10.1080/10406638.2021.2006245
State	Published - 2022

Bibliographical note

Publisher Copyright:
© 2022 Taylor & Francis Group, LLC.

Keywords

DFT
ELF
FTIR
LOL
Synthesis
molecular docking

ASJC Scopus subject areas

Organic Chemistry
Polymers and Plastics
Materials Chemistry

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Sowrirajan, S., Elangovan, N., Ajithkumar, G., & Manoj, K. P. (2022). (E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies. Polycyclic Aromatic Compounds, 42(10), 7616-7631. https://doi.org/10.1080/10406638.2021.2006245

Sowrirajan, S. ; Elangovan, N. ; Ajithkumar, G. et al. / (E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies. In: Polycyclic Aromatic Compounds. 2022 ; Vol. 42, No. 10. pp. 7616-7631.

@article{207222138f694baf8d44ed7dd895cf81,

title = "(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies",

abstract = "(E)-4-((4-bromobenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide were synthesized with condensation of 4-bromobenzaldehyde and sulfadiazine (4BRDA). This compound characterized with FTIR and Electronic spectra in experimental part. The calculated part used for DFT mode and B3LYP with 6311++G(d,p) basic set. IR designed with B3LYP/6311++G(d,p) basic set, and UV–Vis spectra computed with TD-DFT (time-dependent density functional theory) mode with same basic set level, with IEFPCM solvation model and dimethyl sulfoxide used for solvent. ADME properties considered with Swiss ADME online tools. Molecular docking calculation calculated with patch-dock online server. The Multiwfn software used for compute the ELF, RDG and LOL.",

keywords = "DFT, ELF, FTIR, LOL, Synthesis, molecular docking",

author = "S. Sowrirajan and N. Elangovan and G. Ajithkumar and Manoj, \{K. P.\}",

note = "Publisher Copyright: {\textcopyright} 2022 Taylor \& Francis Group, LLC.",

year = "2022",

doi = "10.1080/10406638.2021.2006245",

language = "English",

volume = "42",

pages = "7616--7631",

journal = "Polycyclic Aromatic Compounds",

issn = "1040-6638",

publisher = "Taylor and Francis Ltd.",

number = "10",

}

Sowrirajan, S, Elangovan, N, Ajithkumar, G & Manoj, KP 2022, '(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies', Polycyclic Aromatic Compounds, vol. 42, no. 10, pp. 7616-7631. https://doi.org/10.1080/10406638.2021.2006245

(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies. / Sowrirajan, S.; Elangovan, N.; Ajithkumar, G. et al.
In: Polycyclic Aromatic Compounds, Vol. 42, No. 10, 2022, p. 7616-7631.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - (E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies

AU - Sowrirajan, S.

AU - Elangovan, N.

AU - Ajithkumar, G.

AU - Manoj, K. P.

PY - 2022

Y1 - 2022

N2 - (E)-4-((4-bromobenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide were synthesized with condensation of 4-bromobenzaldehyde and sulfadiazine (4BRDA). This compound characterized with FTIR and Electronic spectra in experimental part. The calculated part used for DFT mode and B3LYP with 6311++G(d,p) basic set. IR designed with B3LYP/6311++G(d,p) basic set, and UV–Vis spectra computed with TD-DFT (time-dependent density functional theory) mode with same basic set level, with IEFPCM solvation model and dimethyl sulfoxide used for solvent. ADME properties considered with Swiss ADME online tools. Molecular docking calculation calculated with patch-dock online server. The Multiwfn software used for compute the ELF, RDG and LOL.

AB - (E)-4-((4-bromobenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide were synthesized with condensation of 4-bromobenzaldehyde and sulfadiazine (4BRDA). This compound characterized with FTIR and Electronic spectra in experimental part. The calculated part used for DFT mode and B3LYP with 6311++G(d,p) basic set. IR designed with B3LYP/6311++G(d,p) basic set, and UV–Vis spectra computed with TD-DFT (time-dependent density functional theory) mode with same basic set level, with IEFPCM solvation model and dimethyl sulfoxide used for solvent. ADME properties considered with Swiss ADME online tools. Molecular docking calculation calculated with patch-dock online server. The Multiwfn software used for compute the ELF, RDG and LOL.

KW - DFT

KW - ELF

KW - FTIR

KW - LOL

KW - Synthesis

KW - molecular docking

UR - https://www.scopus.com/pages/publications/85123686159

U2 - 10.1080/10406638.2021.2006245

DO - 10.1080/10406638.2021.2006245

M3 - Article

AN - SCOPUS:85123686159

SN - 1040-6638

VL - 42

SP - 7616

EP - 7631

JO - Polycyclic Aromatic Compounds

JF - Polycyclic Aromatic Compounds

IS - 10

ER -

Sowrirajan S, Elangovan N, Ajithkumar G, Manoj KP. (E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies. Polycyclic Aromatic Compounds. 2022;42(10):7616-7631. doi: 10.1080/10406638.2021.2006245