3-(pyrrolidine-1-carbonyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 405814
• 分子式: C14H17F3N2O3S2
• 平均质量: 382.4215896
• 单一同位素质量: 382.06326907
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)ccc1)NCCSC(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCSC(F)(F)F)N1CCCC1
• InChI: InChI=1S/C14H17F3N2O3S2/c15-14(16,17)23-9-6-18-24(21,22)12-5-3-4-11(10-12)13(20)19-7-1-2-8-19/h3-5,10,18H,1-2,6-9H2
• InChIKey: GCFPQLXWZANAGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidine-1-carbonyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 3-(pyrrolidine-1-carbonyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}benzenesulfonamide
• 别名: 3-(pyrrolidin-1-ylcarbonyl)-N-{2-[(trifluoromethyl)thio]ethyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.279068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6395566
• LogD (pH = 7.4): 2.6345747
• Log P: 2.6396208
• 摩尔折射率: 86.8779 cm^3
• 极化性: 33.154694 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: 2.7
• LOG S: -4.29
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6