2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide

• ChemBase编号: 233605
• 分子式: C12H17ClN2O3S
• 平均质量: 304.79298
• 单一同位素质量: 304.06484109
• SMILES: S(=O)(=O)(c1cc(NC(=O)C(Cl)C)c(cc1)C)N(C)C
• Canonical SMILES: O=C(C(Cl)C)Nc1cc(ccc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H17ClN2O3S/c1-8-5-6-10(19(17,18)15(3)4)7-11(8)14-12(16)9(2)13/h5-7,9H,1-4H3,(H,14,16)
• InChIKey: YUYQDWSUJMXBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
• IUPAC传统名: 2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
• 别名: 2-chloro-N-{5-[(dimethylamino)sulfonyl]-2-methylphenyl}propanamide

登记号

• MDL号: MFCD05263133
• PubChem SID: 164289515
• PubChem CID: 3828922

理论计算性质

• Acid pKa: 12.926615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8838685
• LogD (pH = 7.4): 1.8838673
• Log P: 1.8838686
• 摩尔折射率: 77.1606 cm^3
• 极化性: 29.675234 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.807

产品相关信息

• 纯度: 95%