5-(4-cyanophenyl)-3-(2-methylbenzenesulfonamido)thiophene-2-carboxylic acid

• ChemBase编号: 5191
• 分子式: C19H14N2O4S2
• 平均质量: 398.45546
• 单一同位素质量: 398.03949894
• SMILES: c1c(ccc(c1)c1cc(c(s1)C(=O)O)NS(=O)(=O)c1c(cccc1)C)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1cc(c(s1)C(=O)O)NS(=O)(=O)c1ccccc1C
• InChI: InChI=1S/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23)
• InChIKey: RYXAHMSZLLIPRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyanophenyl)-3-(2-methylbenzenesulfonamido)thiophene-2-carboxylic acid
• IUPAC传统名: 5-(4-cyanophenyl)-3-(2-methylbenzenesulfonamido)thiophene-2-carboxylic acid
• 别名: 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID

登记号

• PubChem SID: 160968621; 99444018
• PubChem CID: 9543494

理论计算性质

JChem

• Acid pKa: 3.8215704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3610404
• LogD (pH = 7.4): 0.6085293
• Log P: 4.0448246
• 摩尔折射率: 102.7194 cm^3
• 极化性: 40.743275 Å^3
• 极化表面积: 107.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.45
• LOG S: -4.99
• 溶解度: 4.06e-03 g/l

详细说明

DrugBank - DB07547

Drug information: experimental