N-(4-chloro-3-methylphenyl)-2-{[2-(dimethylsulfamoyl)ethyl]amino}acetamide

• ChemBase编号: 375765
• 分子式: C13H20ClN3O3S
• 平均质量: 333.8342
• 单一同位素质量: 333.0913902
• SMILES: S(=O)(=O)(N(C)C)CCNCC(=O)Nc1cc(c(cc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H20ClN3O3S/c1-10-8-11(4-5-12(10)14)16-13(18)9-15-6-7-21(19,20)17(2)3/h4-5,8,15H,6-7,9H2,1-3H3,(H,16,18)
• InChIKey: KKOHSKJZZMYVHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-{[2-(dimethylsulfamoyl)ethyl]amino}acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-{[2-(dimethylsulfamoyl)ethyl]amino}acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-({2-[(dimethylamino)sulfonyl]ethyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 13.475408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86707413
• LogD (pH = 7.4): 0.55481356
• Log P: 0.7296397
• 摩尔折射率: 84.9164 cm^3
• 极化性: 33.10809 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.42
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6