2-[(benzylsulfamoyl)amino]-N-(4-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 719802
• 分子式: C16H18FN3O3S
• 平均质量: 351.3958232
• 单一同位素质量: 351.10529067
• SMILES: S(=O)(=O)(NCC(=O)Nc1c(cc(cc1)F)C)NCc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H18FN3O3S/c1-12-9-14(17)7-8-15(12)20-16(21)11-19-24(22,23)18-10-13-5-3-2-4-6-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)
• InChIKey: CIYMANGKLXOTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(benzylsulfamoyl)amino]-N-(4-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-[(benzylsulfamoyl)amino]-N-(4-fluoro-2-methylphenyl)acetamide
• 别名: N~2~-[(benzylamino)sulfonyl]-N~1~-(4-fluoro-2-methylphenyl)glycinamide

理论计算性质

JChem

• Acid pKa: 9.145974
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.748843
• LogD (pH = 7.4): 1.7420918
• Log P: 1.7489299
• 摩尔折射率: 90.8671 cm^3
• 极化性: 34.95446 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 2.5
• LOG S: -3.9
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5