Experimental and molecular modeling study of a novel arylsulfonamide chalcone.

Chalcones have been reported to present biological activities that are potentialized when a sulfonamide group is attached. A comprehensive structural study was performed for arylsulfonamide chalcone N-(2-(3–4-methoxyphenyl-propanoyl)-phenyl)-benzene-sulfonamide in order to describe its supramolecular arrangement and its physicochemical properties. The molecular packing arrangement was described by X-ray diffraction and Hirshfeld surfaces (HS). Theoretical calculations were performed using density functional theory (DFT), molecular electrostatic potential (MEP) mapping, ab initio Car-Parrinelo molecular dynamics (CPMD) and the quantum theory of atoms in molecules (QTAIM). The solid-state arrangement is stabilized by C– H⋯O and C–H⋯π interactions observed on HS and MEP map. The topological analysis was evaluated by QTAIM. [ABSTRACT FROM AUTHOR]