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

The supramolecular complexing ability vis-a-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. (c) 2005 Published by Elsevier Ltd.