3-chloro-4-fluoro-N-({4-[(phenylformohydrazido)carbonyl]phenyl}methyl)benzene-1-sulfonamide

• ChemBase编号: 178101
• 分子式: C21H17ClFN3O4S
• 平均质量: 461.8937832
• 单一同位素质量: 461.06123294
• SMILES: Fc1ccc(cc1Cl)S(=O)(=O)NCc1ccc(cc1)C(=O)NNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)CNS(=O)(=O)c1ccc(c(c1)Cl)F)NNC(=O)c1ccccc1
• InChI: InChI=1S/C21H17ClFN3O4S/c22-18-12-17(10-11-19(18)23)31(29,30)24-13-14-6-8-16(9-7-14)21(28)26-25-20(27)15-4-2-1-3-5-15/h1-12,24H,13H2,(H,25,27)(H,26,28)
• InChIKey: FYIBXBFDXNPBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-({4-[(phenylformohydrazido)carbonyl]phenyl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 3-chloro-4-fluoro-N-({4-[(phenylformohydrazido)carbonyl]phenyl}methyl)benzenesulfonamide
• 别名: 4-[[[(3-Chloro-4-fluorophenyl)sulfonyl]amino]methyl]benzoic Acid 2-Benzoylhydrazide; TCN 201

登记号

• CAS号: 852918-02-6
• PubChem SID: 164234011
• PubChem CID: 4787937

理论计算性质

• Acid pKa: 9.575915
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3895054
• LogD (pH = 7.4): 3.386981
• Log P: 3.3895378
• 摩尔折射率: 115.3612 cm^3
• 极化性: 43.973846 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T012550

TCN 201 is a novel NMDA receptor antagonist selective for NR2A- over NR2B-containing receptors.

参考文献

• Auberson, Y., et al.: Bioorg. Med. Chem. Lett., 12, 1099 (2002)
• Yuan, H., et al.: J. Neurosci., 29, 12045 (2002)
• Bettini, et al.: J. Pharm. Exp. Ther., 335, 644 (2002)
• Hansen, et al.: J. Neurosci., 32, 6197 (2002)