6-(Cyclopropanesulfonamido)- N -(2-ethylphenyl)imidazo[1,2-b]pyridazine-2-carboxamide: synthesis, crystal structure, DFT, Hirshfeld surface analysis, vibration analysis, molecular docking and in vitro anti-tumor activity study

In this study, 6-(cyclopropanesulfonamido)-N-(2-ethylphenyl)imidazo[1,2-b] pyridazine-2-carboxamide (1) was synthesized through five steps. The structure was identified by 1H NMR,13C NMR, MS, FT-IR and SC-XRD. Theoretical calculations were carried out using the DFT/B3LYP method with the 6-311 + G(2d, p) basis set. Based on this approach, the molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), vibrational properties, and Hirshfeld surface analysis of compound 1were investigated and analyzed to elucidate its physicochemical characteristics. Subsequently, integrated analysis of molecular docking, in vitro cellular activity assays and in silico ADME property predictions demonstrated that compound 1 exhibits potential inhibitory and biological activity.