The structural parameter, electron behaviour, wave function, and biological properties of N-[4-(Ethylsulfamoyl)phenyl]acetamide are investigated using the Gaussian 16W DFT tool. In the solvent phase, optimised geometrical properties, wave functional properties such as electron localization functions, and inter molecular interaction (NCI) analysis, reduced density gradient are investigated in a polar aprotic liquid. From HOMO-LUMO orbital’s band gap energy are determined in water and DMSO. From MEP analysis in polar (protic) and polar (aprotic) liquids the evidence about reactivity of the compound is analysed. By using, NBO method intra molecular interactions are studied and the charge transfer energies are explained. Vibrational spectroscopic assignment for title compound is determined by quantum computation. Furthermore, the properties of the drug mechanism ADMET and mol inspiration values are predicted. Finally, a molecular docking study is carried out to investigate the fungal and cancer activities of the headline compound.

使用 Gaussian 16W DFT 工具研究了 N-[4-(乙基氨磺酰基)苯基]乙酰胺的结构参数、电子行为、波函数和生物学特性。在溶剂相中，在极性非质子液体中研究了优化的几何特性、波函数特性（如电子定位函数）和分子间相互作用 (NCI) 分析、降低的密度梯度。从 HOMO-LUMO 轨道的带隙能量在水和 DMSO 中确定。从极性（质子）和极性（非质子）液体中的 MEP 分析中，分析了关于化合物反应性的证据。通过使用NBO方法研究了分子内相互作用并解释了电荷转移能。标题化合物的振动光谱归属由量子计算确定。此外，药物机制的特性 ADMET 和 mol 吸入值被预测。最后，进行分子对接研究以研究标题化合物的真菌和癌症活性。