N-[2-(cyclohexylsulfanyl)ethyl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 633933
• 分子式: C17H26N2O3S2
• 平均质量: 370.52994
• 单一同位素质量: 370.1384847
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCSC2CCCCC2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)NCCSC1CCCCC1
• InChI: InChI=1S/C17H26N2O3S2/c1-12-10-14(11-16(13(12)2)24(18,21)22)17(20)19-8-9-23-15-6-4-3-5-7-15/h10-11,15H,3-9H2,1-2H3,(H,19,20)(H2,18,21,22)
• InChIKey: NPKKORPYYDZJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-[2-(cyclohexylthio)ethyl]-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.178565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0645113
• LogD (pH = 7.4): 3.0638795
• Log P: 3.0645194
• 摩尔折射率: 100.5119 cm^3
• 极化性: 39.047077 Å^3
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.87
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 6