Synthesis, crystal structure and DFT study of N-(6-sulfamoylpyridin-3-yl)acetamide

In this study, the target compound was synthesized from 6-(benzylthio)pyridine-3-amine. The single crystal of the title compound was identified by X-ray diffraction. The molecular structure was further calculated by the density functional theory (DFT) and compared with the X-ray data. The results of conformational analysis showed that the DFT-optimized molecular structure was consistent with the crystal structure determined by single-crystal X-ray diffraction. The molecular electrostatic potential and frontier molecular orbital of the title compound were further studied by the DFT. The molecular interactions and contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots.