Synthesis, spectral, structural features, electronic properties, biological activities, computational, wave function properties, and molecular docking studies of (E)-4-(((pentafluorophenyl) methylene) amino)-N-(pyrimidin2-yl)benzenesulfonamide

Abstract

Infrared, Raman, 1HNMR, 13CNMR, and VU-Visible spectroscopy have been used to characterize the newly synthesized compound (E)-4-((perfluorophenyl)methylene)amino)-N-(pyrimidin2-yl) benzene sulfonamide (PFDA). The compound was optimized from B3LYP with a 6-311++G(d,p) basis set, which also was compared to the DFT method with good agreement. The absorption spectrum was computed with the TD-DFT method with the IEFPCM solvation model and the solvent is dimethyl sulfoxide, this solvent same for the experimental method; the observed electronic spectra peak is 355 nm and the theoretical peak is 350 nm, this absorption is almost same in theoretical and experimental. The calculated NMR study was used for the standard GIAO method and the solvent used for DMSO both for theoretical and experimental methods. Physicochemical properties are indicating the compound PFDA has a good drug-likeness character and obeys the Lipinski rule five. The agar disc well diffusion method was applied for antibacterial and antifungal activity; the Gentamicin antibiotic, Amphotericin B, was chosen as the standard drugs. The docking result is the compound PFDA was a very high binding affinity which is −10.9 kcal/mol; based on the PASS study results.