4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide

• ChemBase编号: 2574
• 分子式: C14H11F3N2O3S
• 平均质量: 344.3089496
• 单一同位素质量: 344.04424788
• SMILES: c1cc(ccc1C(=O)NCc1cc(c(c(c1)F)F)F)S(=O)(=O)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C14H11F3N2O3S/c15-11-5-8(6-12(16)13(11)17)7-19-14(20)9-1-3-10(4-2-9)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)
• InChIKey: DEHMSTGBNAXEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide
• IUPAC传统名: 4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide
• 别名: 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide

登记号

• PubChem SID: 160966024; 46506876
• PubChem CID: 446242

理论计算性质

JChem

• Acid pKa: 9.949549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8061582
• LogD (pH = 7.4): 1.805088
• Log P: 1.8061719
• 摩尔折射率: 77.4528 cm^3
• 极化性: 29.196749 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

ALOGPS 2.1

• Log P: 2.24
• LOG S: -4.47
• 溶解度: 1.18e-02 g/l

详细说明

DrugBank - DB02861

Drug information: experimental