4-chloro-3-nitro-N-{3-[2-(pyridin-2-yl)ethyl]phenyl}benzene-1-sulfonamide

• ChemBase编号: 81479
• 分子式: C19H16ClN3O4S
• 平均质量: 417.86604
• 单一同位素质量: 417.05500469
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])Nc1cc(ccc1)CCc1ncccc1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1cccc(c1)CCc1ccccn1
• InChI: InChI=1S/C19H16ClN3O4S/c20-18-10-9-17(13-19(18)23(24)25)28(26,27)22-16-6-3-4-14(12-16)7-8-15-5-1-2-11-21-15/h1-6,9-13,22H,7-8H2
• InChIKey: RSKDNUACSIGHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-nitro-N-{3-[2-(pyridin-2-yl)ethyl]phenyl}benzene-1-sulfonamide
• IUPAC传统名: 4-chloro-3-nitro-N-{3-[2-(pyridin-2-yl)ethyl]phenyl}benzenesulfonamide
• 别名: N1-{3-[2-(2-pyridyl)ethyl]phenyl}-4-chloro-3-nitrobenzene-1-sulphonamide

登记号

• MDL号: MFCD00097763
• PubChem SID: 162068598
• PubChem CID: 2777376

理论计算性质

• Acid pKa: 7.6290016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8673759
• LogD (pH = 7.4): 4.0167933
• Log P: 4.197546
• 摩尔折射率: 106.7772 cm^3
• 极化性: 41.237915 Å^3
• 极化表面积: 104.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true