N-methyl-2-{[2-(methylsulfamoyl)phenyl]disulfanyl}benzene-1-sulfonamide

• ChemBase编号: 83317
• 分子式: C14H16N2O4S4
• 平均质量: 404.54784
• 单一同位素质量: 403.999291
• SMILES: S(=O)(=O)(c1c(cccc1)SSc1c(cccc1)S(=O)(=O)NC)NC
• Canonical SMILES: CNS(=O)(=O)c1ccccc1SSc1ccccc1S(=O)(=O)NC
• InChI: InChI=1S/C14H16N2O4S4/c1-15-23(17,18)13-9-5-3-7-11(13)21-22-12-8-4-6-10-14(12)24(19,20)16-2/h3-10,15-16H,1-2H3
• InChIKey: ZUGOZVUVFJKPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{[2-(methylsulfamoyl)phenyl]disulfanyl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-2-{[2-(methylsulfamoyl)phenyl]disulfanyl}benzenesulfonamide
• 别名: N1-methyl-2-({2-[(methylamino)sulphonyl]phenyl}dithio)benzene-1-sulphonamide

登记号

• MDL号: MFCD00099098
• PubChem SID: 162070436
• PubChem CID: 2780070

理论计算性质

• Acid pKa: 9.343369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2331035
• LogD (pH = 7.4): 2.2287889
• Log P: 2.2331586
• 摩尔折射率: 96.5694 cm^3
• 极化性: 40.325264 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true