3-{[3-(methylsulfanyl)propyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 706465
• 分子式: C13H17F3N2O3S2
• 平均质量: 370.4108896
• 单一同位素质量: 370.06326907
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(F)(F)F)ccc1)NCCCSC
• Canonical SMILES: CSCCCNS(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C13H17F3N2O3S2/c1-22-7-3-6-18-23(20,21)11-5-2-4-10(8-11)12(19)17-9-13(14,15)16/h2,4-5,8,18H,3,6-7,9H2,1H3,(H,17,19)
• InChIKey: WKILJHAFHKCWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(methylsulfanyl)propyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-{[3-(methylsulfanyl)propyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-({[3-(methylthio)propyl]amino}sulfonyl)-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.883599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8405856
• LogD (pH = 7.4): 1.8393403
• Log P: 1.8406016
• 摩尔折射率: 84.3751 cm^3
• 极化性: 32.00622 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 8