2-{[(1Z)-[(methoxycarbonyl)amino]({[2-nitro-5-(propylsulfanyl)phenyl]imino})methyl]amino}ethane-1-sulfonic acid

• ChemBase编号: 175081
• 分子式: C14H20N4O7S2
• 平均质量: 420.4612
• 单一同位素质量: 420.077341
• SMILES: c1cc(cc(c1[N+](=O)[O-])/N=C(/NCCS(=O)(=O)O)\NC(=O)OC)SCCC
• Canonical SMILES: CCCSc1ccc(c(c1)/N=C(\NC(=O)OC)/NCCS(=O)(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C14H20N4O7S2/c1-3-7-26-10-4-5-12(18(20)21)11(9-10)16-13(17-14(19)25-2)15-6-8-27(22,23)24/h4-5,9H,3,6-8H2,1-2H3,(H,22,23,24)(H2,15,16,17,19)
• InChIKey: WCBVUETZRWGIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1Z)-[(methoxycarbonyl)amino]({[2-nitro-5-(propylsulfanyl)phenyl]imino})methyl]amino}ethane-1-sulfonic acid
• IUPAC传统名: 2-{[(1Z)-[(methoxycarbonyl)amino]({[2-nitro-5-(propylsulfanyl)phenyl]imino})methyl]amino}ethanesulfonic acid
• 别名: 2-[[[(Methoxycarbonyl)amino][[2-nitro-5-(propylthio)phenyl]amino]methylene]amino]ethanesulfonic Acid; Hapadex; Hapasil; Netobimin

登记号

• CAS号: 88255-01-0
• PubChem SID: 164230991
• PubChem CID: 71449

理论计算性质

• Acid pKa: -1.7974252
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.4662846
• LogD (pH = 7.4): -0.34094414
• Log P: 2.2436738
• 摩尔折射率: 102.0661 cm^3
• 极化性: 38.59727 Å^3
• 极化表面积: 162.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N390900

Phenylguanidine anthelmintic. Anthelmintic.

参考文献

• Williams, J.C., et al.: Am. J. Vet. Res., 46, 2188 (1985)
• Delatour, P., et al.: J. Vet. Pharmacol. Ther., 9, 230 (1985)