QSPR Study of Some Physicochemical Properties of Sulfonamides Using Topological and Quantum Chemical Indices

QSPR studies on sulfonamides have been made using recently introduced topological methodology. In this study the relationship between the Randic' (1X), Balaban (J), Szeged (Sz), Harary (H), Wiener (W), Hyper-Wiener (WW), Wiener Polarity (WP) and one other descriptor, namely, the LUMO energy (Elumo) to the thermal energy (Eth kJ/mol), heat capacity (CV J/molK) and entropy (S J/molK) of 41 sulfonamides is represented. Physicochemical properties and the quantum chemical parameter are taken from the quantum mechanics methodology with HF level using the ab initio 6-31G basis sets. The multiple linear regressions (MLR) and Back ward methods (with significant at the 0.05 level) were employed to give the QSPR models. The satisfactory obtained results show that combining the three descriptors (J, Elumo, H) are excellent descriptors for predicted (CV)and(S), the three descriptors (1X, J, Elumo) are useful descriptors for predicted (Eth) of the 41 sulfonamides.

Fatemeh Shafiei and Abolfazl Saeidifar