2-chloro-N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]acetamide

• ChemBase编号: 251646
• 分子式: C12H18ClN3O3S
• 平均质量: 319.80762
• 单一同位素质量: 319.07574013
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(C)C)NC(=O)CCl)N(C)C
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1N(C)C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H18ClN3O3S/c1-15(2)11-6-5-9(20(18,19)16(3)4)7-10(11)14-12(17)8-13/h5-7H,8H2,1-4H3,(H,14,17)
• InChIKey: HQWLLRJRTBXNIG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09863263
• PubChem SID: 164307556
• PubChem CID: 25323253

理论计算性质

• Acid pKa: 12.656876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9097034
• LogD (pH = 7.4): 0.9097242
• Log P: 0.90972674
• 摩尔折射率: 82.0541 cm^3
• 极化性: 30.909315 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.685

产品相关信息

• 纯度: 95%