4-sulfamoyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide

• ChemBase编号: 1973
• 分子式: C14H11F3N2O3S
• 平均质量: 344.3089496
• 单一同位素质量: 344.04424788
• SMILES: c1cc(ccc1C(=O)NCc1c(cc(cc1F)F)F)S(=O)(=O)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1c(F)cc(cc1F)F
• InChI: InChI=1S/C14H11F3N2O3S/c15-9-5-12(16)11(13(17)6-9)7-19-14(20)8-1-3-10(4-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)
• InChIKey: DVTYOTODFLDHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-sulfamoyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide
• IUPAC传统名: 4-sulfamoyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide
• 别名: 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide

登记号

• PubChem SID: 46505272; 160965428
• PubChem CID: 446241

理论计算性质

JChem

• Log P: 1.8061719
• 摩尔折射率: 77.4528 cm^3
• 极化性: 29.200445 Å^3
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.949474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8061582
• LogD (pH = 7.4): 1.8050878

ALOGPS 2.1

• LOG S: -4.45
• 溶解度: 1.23e-02 g/l
• Log P: 2.32

详细说明

DrugBank - DB02221

Drug information: experimental