Abstract

Benzenesulfonamide compounds containing piperazine heterocycles have prospective pharmacological activity. Two benzenesulfonamide compounds were synthesized. Based on density functional theory (DFT), the optimized structures of the two molecules were calculated using the B3LYP method. DFT was also used for further study of the molecular electrostatic potential and leading molecular orbital. Single crystal of 1-ethyl-4-(phenylsulfonyl)piperazine was studied. The intermolecular interaction and contact were quantified using Hirshfeld surface analysis and 2D fingerprint plots. Conformational analysis showed that the molecular structure after DFT optimization was consistent with the crystal structure determined by x-ray single crystal diffraction.

摘要

含有哌嗪杂环的苯磺酰胺类化合物具有预期的药理活性。合成了两种苯磺酰胺化合物。基于密度泛函理论 (DFT)，使用 B3LYP 方法计算了两个分子的优化结构。DFT 还用于进一步研究分子静电势和先导分子轨道。研究了1-乙基-4-(苯磺酰基)哌嗪的单晶。使用 Hirshfeld 表面分析和 2D 指纹图对分子间相互作用和接触进行量化。构象分析表明，DFT优化后的分子结构与X射线单晶衍射确定的晶体结构一致。