Structural and Computational Insights into a Benzene Sulfonamide Derivative: Hirshfeld Surface, Energy Framework, Optical, NBO, Electronic and Biological properties

•The BS derivative (C31H23ClN2O4S2) crystallizes in the triclinic system with the space group P-1•The B3PW91/6-31g(d,p) basis set, theoretical studies have elucidated the molecular structure, vibrational properties, bonding interactions, and electronic characteristics, including the energy gap (HOMO-LUMO) that underscores its stability and reactivity.•Hirshfeld surfaces and 2D fingerprint plots for crystal's constituent elements.•Fukui function analysis identifies reactive regions for nucleophilic and electrophilic attacks.•Molecular docking and drug-likeness evaluation for potential drug candidacy. The benzene sulfonamides (BS) derivative, with the chemical formula C31H23ClN2O4S2, is an organic compound that crystallizes in the triclinic system with the space group P-1. The lattice parameters are determined as follows: a=9.1558(5) Å, b=9.9077(5) Å, c=16.1367(8) Å, α =91.329(3)°; β=98.192(3)°; γ = 101.108(3)°, and the unit cell volume V=1419.79(13) (Å)3. Furthermore, comprehensive theoretical studies have been conducted using the B3PW91/6-31g(d,p) basis set to gain deeper insights into the molecular structure, vibrational characteristics, and bonding interactions of the compound. This computational approach enables a detailed analysis of the electronic properties and the underlying forces that govern the stability and reactivity of the molecule. Hirshfeld surface analysis and two-dimensional fingerprint plots to investigate the interactions between the crystal's constituent units and the factors influencing its structural arrangement. Molecular electrostatic potential (MEP) analysis has been performed to visualize the charge distribution within the molecule, identifying regions of electron density and potential reactive sites, thereby providing insight into the compound's intermolecular interactions and chemical reactivity. Energy frameworks visualize how forces like hydrogen bonds and van der Waals interactions shape the stability and structure of molecular crystals. Natural Bonding Orbital (NBO) analysis of the BS derivative reveals key insights into its electronic structure and bonding interactions. The Energy gap (HOMO-LUMO) highlights the compound's stability and reactivity, and UV-Visible spectroscopy confirms these findings by showcasing its electronic transitions and absorption properties. Together, these techniques provide a detailed understanding of the BS derivative's electronic behavior. Electron Localization Function (ELF) provides insight int