(2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

• ChemBase编号: 6217
• 分子式: C19H21F3N2O4S
• 平均质量: 430.4412496
• 单一同位素质量: 430.11741282
• SMILES: c1(S(=O)(=O)N(c2ccccc2)CC)cc(c(cc1)NC(=O)C(C(F)(F)F)(C)O)C
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C)NC(=O)C(C(F)(F)F)(O)C)c1ccccc1
• InChI: InChI=1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1
• InChIKey: SHEIQJGQDUYUBE-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
• IUPAC传统名: (2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
• 别名: (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE

登记号

• PubChem SID: 99445080; 160969642
• PubChem CID: 6102762

理论计算性质

JChem

• Acid pKa: 9.453478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.575049
• LogD (pH = 7.4): 3.5712788
• Log P: 3.5750973
• 摩尔折射率: 104.0506 cm^3
• 极化性: 39.169212 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.17
• LOG S: -4.77
• 溶解度: 7.34e-03 g/l

详细说明

DrugBank - DB08609

Drug information: experimental