2-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 252652
• 分子式: C14H19ClN2O5S2
• 平均质量: 394.89406
• 单一同位素质量: 394.0423914
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C(=O)O)CCSC)c(cc1)Cl)N(C)C
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cc(ccc1Cl)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H19ClN2O5S2/c1-17(2)24(21,22)9-4-5-11(15)10(8-9)13(18)16-12(14(19)20)6-7-23-3/h4-5,8,12H,6-7H2,1-3H3,(H,16,18)(H,19,20)
• InChIKey: JMGAVPVKTSUIHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}-4-(methylsulfanyl)butanoic acid
• 别名: 2-({2-chloro-5-[(dimethylamino)sulfonyl]benzoyl}amino)-4-(methylthio)butanoic acid

登记号

• MDL号: MFCD08444465
• PubChem SID: 164308562
• PubChem CID: 16227360

理论计算性质

• Acid pKa: 2.9448626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1094068
• LogD (pH = 7.4): -2.0776196
• Log P: 1.4031657
• 摩尔折射率: 94.4564 cm^3
• 极化性: 36.97454 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.839

产品相关信息

• 纯度: 95%