(benzylsulfamoyl)({[2-fluoro-3-(trifluoromethyl)phenyl]methyl})amine

• ChemBase编号: 738703
• 分子式: C15H14F4N2O2S
• 平均质量: 362.3424728
• 单一同位素质量: 362.07121158
• SMILES: S(=O)(=O)(NCc1c(c(C(F)(F)F)ccc1)F)NCc1ccccc1
• Canonical SMILES: Fc1c(cccc1C(F)(F)F)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H14F4N2O2S/c16-14-12(7-4-8-13(14)15(17,18)19)10-21-24(22,23)20-9-11-5-2-1-3-6-11/h1-8,20-21H,9-10H2
• InChIKey: MIPVFPXQRDNGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({[2-fluoro-3-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: (benzylsulfamoyl)({[2-fluoro-3-(trifluoromethyl)phenyl]methyl})amine
• 别名: N-benzyl-N'-[2-fluoro-3-(trifluoromethyl)benzyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.046449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.925534
• LogD (pH = 7.4): 2.9246774
• Log P: 2.925545
• 摩尔折射率: 82.0503 cm^3
• 极化性: 31.32713 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.46
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4