Mahapatra, Amarjyoti DasAmarjyoti DasMahapatraShaik, AlthafAlthafShaikThiruvenkatam, VijayVijayThiruvenkatamDatta, BhaskarBhaskarDatta2025-08-312025-08-312021-06-0510.1016/j.molstruc.2021.1301582-s2.0-85101673081https://d8.irins.org/handle/IITG2025/25400Sulfonylureas provide a useful motif for carrying donor and acceptor sites capable of hydrogen bonding. These are a prominent class of therapeutic agents in the pharmaceutical industry. However, the use of aryl sulfonyl oligomers in drug discovery, supramolecular chemistry and crystal engineering are unexplored. This motivated us to design, synthesize and understand the structural features of aryl sulfonylurea oligomers (n = 1–3). Here, we report the synthesis and spectroscopic characterization details such as ¹H NMR, ¹³C NMR, mass spectrometry and single-crystal X-ray diffraction analysis for three sulfonylurea oligomer derivatives. Further, the molecular packing analysis of three derivatives reveals the significance of N[sbnd]H…O and C[sbnd]H…O intra and intermolecular hydrogen bonding. These hydrogen bonding contacts enable the sulfonylurea derivatives to form 2D framework/architecture. We quantify various intermolecular interactions in these derivatives by Hirshfeld analysis and 2D fingerprint plots. We have performed in-silico docking studies against Plasmodium falciparum (Pf) prolyl-tRNA synthetase (ProRS) to rationalize the binding affinity of title compounds.false2D fingerprint plot analysis | Crystal structure | Hirshfeld surface | Sulfonyldiurea | Sulfonyltriurea | SulfonylureaArticle5 June 20213130158arJournal0WOS:000632876800006