3-ethyl-6-(4-fluorobenzenesulfonamido)-2-methylbenzoic acid

• ChemBase编号: 5382
• 分子式: C16H16FNO4S
• 平均质量: 337.3659432
• 单一同位素质量: 337.07840722
• SMILES: CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)
• InChIKey: MGUQWAOYPINSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-(4-fluorobenzenesulfonamido)-2-methylbenzoic acid
• IUPAC传统名: 3-ethyl-6-(4-fluorobenzenesulfonamido)-2-methylbenzoic acid
• 别名: 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID

登记号

• PubChem SID: 160968811; 99444217
• PubChem CID: 23647763

理论计算性质

JChem

• Acid pKa: 3.9144351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1404948
• LogD (pH = 7.4): 0.4772788
• Log P: 3.7326074
• 摩尔折射率: 85.0462 cm^3
• 极化性: 32.628918 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: 3.24
• LOG S: -4.16
• 溶解度: 2.33e-02 g/l

详细说明

DrugBank - DB07746

Drug information: experimental