DFT AND ADME STUDIES ON NEW SULFONAMIDE COMPOUND

Sulfonamides or sulfa drugs are a group of drugs used to treat bacterial infections. They may be prescribed to treat urinary tract infections bronchitis eye infections bacterial meningitis pneumonia ear infections severe burns traveler''s diarrhea and other conditions. In this study stable structure of 4- ((67-dihydroxy-2-oxo-2H-chromen-4-yl) methylamino) -N-(34-dimethyloxoazol-5-yl) benzenesulfonamide compound was obtained by performing geometry optimization calculation and bond lengths bond angles and torsion angles were determined. These structural parameters were compared with similar molecules found in the literature. Then its spectroscopic properties such as FT-IR 1H-NMR and 13C-NMR were calculated theoretically. The vibrational frequencies of the compound were assigned. The calculated theoretical results were compared with the experimental data. Finally the electronic energies dipole moments highest occupied molecular orbital (HOMO) lowest unoccupied molecular orbital (LUMO) energies polarizability and hyperpolarizability values of the studied compound were calculated and it was determined whether it exhibits drug properties in ADME work was carried out.