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An arylsulfonamide compound, methyl-2-methyl-2-(4-methylphenyl)sulfonamido propanoate, ( 1 ), has been synthesised and structurally characterised. Compound ( 1 ) has a staggered conformation relative to the S–N bond. The DFT-optimised molecular geometry of ( 1 ) agrees closely with that obtained from the crystallographic study. The crystal exhibits cooperation of N–H···O hydrogen bonds with C–H···O and C–H···π(arene) interactions, resulting in a three-dimensional framework featuring R 2  2 (8) and R 2  2 (10) synthons. The effect of substitution in different arylsulfonamides retrieved from the Cambridge Structural Database (CSD) on the formation of supramolecular synthons has been analysed in terms of graph-set notation. Hydrogen-bond based interactions in ( 1 ) have been complemented by molecular electrostatic potential (MEP) surface calculation. Hirshfeld surface analyses of ( 1 ) and a few related arylsulfonamides retrieved from the CSD indicate that about 80% of the Hirshfeld surface areas in these compounds are due to H···H and O···H contacts.

zeitschrift für kristallographie - crystalline materials

Methyl-2-methyl-2-(4-methyl-phenyl)sulfonamido propanoate: structural study, supramolecular architecture and analysis of molecular surface electrostatic potential