Crystal Structure of 4‐((2‐Hydroxy‐3‐methoxybenzylidene)amino)‐ N ‐(pyridin‐2‐yl)benzenesulfonamide

Schiff bases, particularly those containing sulfonamide (─SO 2 NH─) groups, have gained attention for their diverse applications in coordination chemistry and pharmaceuticals. This study presents the synthesis and crystallographic characterization of a novel Schiff base, 4‐((2‐hydroxy‐3‐methoxybenzylidene)amino)‐ N ‐(pyridin‐2‐yl)benzenesulfonamide. The compound was synthesized through a condensation reaction and crystallized into high‐quality single crystals, enabling precise structural determination via single‐crystal X‐ray diffraction (SC‐XRD). The compound adopts a monoclinic P 2 1 / n space group, stabilized by extensive hydrogen bonding (N─H···O and O─H···N) and π‐π stacking interactions, which contribute to its molecular stability and potential coordination properties. Spectroscopic techniques, including FT‐IR, UV–vis, and NMR, confirmed the molecular structure, while density functional theory calculations provided insights into its electronic properties, revealing a narrow HOMO–LUMO energy gap indicative of charge‐transfer capabilities. Additionally, Hirshfeld surface analysis highlighted the role of hydrogen bonding and van der Waals forces in crystal stabilization. The findings underscore the significance of Schiff base compounds in the design of advanced materials and pharmaceuticals, with potential applications in coordination chemistry and drug development.