N-(2-chloro-4-sulfamoylphenyl)-2-(6-methyl-1,2,3,4-tetrahydroquinoline-1-carbonylsulfanyl)acetamide

• ChemBase编号: 6106
• 分子式: C19H20ClN3O4S2
• 平均质量: 453.9628
• 单一同位素质量: 453.05837582
• SMILES: O=S(=O)(N)c1cc(Cl)c(cc1)NC(=O)CSC(=O)N1CCCc2c1ccc(c2)C
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)S(=O)(=O)N)CSC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)
• InChIKey: AWAKIULNKVOBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-sulfamoylphenyl)-2-(6-methyl-1,2,3,4-tetrahydroquinoline-1-carbonylsulfanyl)acetamide
• IUPAC传统名: N-(2-chloro-4-sulfamoylphenyl)-2-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonylsulfanyl)acetamide
• 别名: S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate

登记号

• PubChem SID: 99444965; 160969531
• PubChem CID: 24878044

理论计算性质

JChem

• Acid pKa: 9.598087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2578173
• LogD (pH = 7.4): 3.2554173
• Log P: 3.2578483
• 摩尔折射率: 116.3802 cm^3
• 极化性: 44.74577 Å^3
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.93
• LOG S: -4.82
• 溶解度: 6.93e-03 g/l

详细说明

DrugBank - DB08494

Drug information: experimental