Theoretical investigation of the spectroscopic, electronic and drug-free properties of 4-((6,7-dihydroxy-2-oxo-2H-chromene-4-YL)methylamino) benzenesulfonamide compound

Sulfonamides are a prominent pharmacological family that has seen considerable usage in human and animal medicine due to their overall stability, bioavailability, and ease of production. In this study, first of all, the structural parameters of the 4-((6,7-dihydroxy-2-oxo-2H-chromen-4-yl) methylamino) benzenesulfonamide compound synthesized by Şeref Karadeniz were determined by optimization calculation. Then, HOMO-LUMO molecular orbital energies were calculated with their spectroscopic properties such as 1H-NMR, 13C-NMR, FT-IR. Finally, the nonlinear optical property (NLO) and molecular potential energy surface (MEP) of the compound were calculated and the ADME study was carried out to determine whether it showed drug properties. As a result, it was found that the experimental spectroscopic values and the calculation results were compatible with each other. With NLO and ADME studies, it was determined that the studied molecule showed nonlinear optical activity and drug properties. Calculations were performed with the DFT/B3LYP method and using the 6-311++ g (d, p) basis set. Keywords: FT-IR, NMR, NLO, DFT, HOMO- LUMO, ADME