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

• ChemBase编号: 5406
• 分子式: C18H14FNO4S2
• 平均质量: 391.4364632
• 单一同位素质量: 391.03482815
• SMILES: c1c(ccc(c1)c1cc(c(s1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C)F
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)26(23,24)20-15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10,20H,1H3,(H,21,22)
• InChIKey: DJPFUQBNQLKCAB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99444241; 160968835
• PubChem CID: 9543495

理论计算性质

JChem

• Acid pKa: 3.822746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6491563
• LogD (pH = 7.4): 0.9127507
• Log P: 4.33143
• 摩尔折射率: 97.2142 cm^3
• 极化性: 38.600376 Å^3
• 极化表面积: 83.47 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: 3.68
• LOG S: -5.26
• 溶解度: 2.17e-03 g/l

详细说明

DrugBank - DB07770

Drug information: experimental