N-[4-fluoro-2-(4-methylbenzenesulfonamido)-5-nitrophenyl]-4-methylbenzene-1-sulfonamide

• ChemBase编号: 95401
• 分子式: C20H18FN3O6S2
• 平均质量: 479.5018232
• 单一同位素质量: 479.06210553
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Nc1c(cc(c(c1)[N+](=O)[O-])F)NS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cc([N+](=O)[O-])c(cc1NS(=O)(=O)c1ccc(cc1)C)F
• InChI: InChI=1S/C20H18FN3O6S2/c1-13-3-7-15(8-4-13)31(27,28)22-18-11-17(21)20(24(25)26)12-19(18)23-32(29,30)16-9-5-14(2)6-10-16/h3-12,22-23H,1-2H3
• InChIKey: BCMRZDOSXXSLEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-2-(4-methylbenzenesulfonamido)-5-nitrophenyl]-4-methylbenzene-1-sulfonamide
• IUPAC传统名: N-[4-fluoro-2-(4-methylbenzenesulfonamido)-5-nitrophenyl]-4-methylbenzenesulfonamide
• 别名: N1-(4-fluoro-2-{[(4-methylphenyl)sulphonyl]amino}-5-nitrophenyl)-4-methylbenzene-1-sulphonamide

登记号

• MDL号: MFCD00113575
• PubChem SID: 162082050
• PubChem CID: 3749253

理论计算性质

• Acid pKa: 6.967443
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.0450554
• LogD (pH = 7.4): 3.3786068
• Log P: 4.0581055
• 摩尔折射率: 117.3459 cm^3
• 极化性: 45.263866 Å^3
• 极化表面积: 138.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true