Study on supramolecular complexing ability vis-à-vis estimation of pK a of substituted sulfonamides: Dominating role of Balaban index (J)

Abstract: The supramolecular complexing ability vis-à-vis pK a estimation of a large series of 43 sulfonamides was made using a series of molecular descriptors including topological indices. The set of topological indices chosen also contains Balaban (J) and a variety of Balaban type indices: J, J z, J m, J v, J c, and J p. The results have shown that the most discriminating Balaban index (J) in multi-parametric regression analysis combined with indicator parameters yields excellent models and also establishes the superiority of the J index over other Balaban type indices. The statistics is improved when one of the indicator parameters is replaced by molar volume (MV). The results are discussed critically using a variety of statistics. [Copyright &y& Elsevier]