N,N-dimethyl-3-({2-[(trifluoromethyl)sulfanyl]ethyl}sulfamoyl)benzamide

• ChemBase编号: 602252
• 分子式: C12H15F3N2O3S2
• 平均质量: 356.3843096
• 单一同位素质量: 356.04761901
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)NCCSC(F)(F)F
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCCSC(F)(F)F)C
• InChI: InChI=1S/C12H15F3N2O3S2/c1-17(2)11(18)9-4-3-5-10(8-9)22(19,20)16-6-7-21-12(13,14)15/h3-5,8,16H,6-7H2,1-2H3
• InChIKey: HWSPKNZWGVOIKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({2-[(trifluoromethyl)sulfanyl]ethyl}sulfamoyl)benzamide
• IUPAC传统名: N,N-dimethyl-3-({2-[(trifluoromethyl)sulfanyl]ethyl}sulfamoyl)benzamide
• 别名: N,N-dimethyl-3-[({2-[(trifluoromethyl)thio]ethyl}amino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.279709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2337594
• LogD (pH = 7.4): 2.2287846
• Log P: 2.2338233
• 摩尔折射率: 79.3369 cm^3
• 极化性: 30.237709 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 2.26
• LOG S: -3.73
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6