N-[(4-fluorophenyl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 2167
• 分子式: C14H13FN2O3S
• 平均质量: 308.3280232
• 单一同位素质量: 308.06309151
• SMILES: c1cc(ccc1C(=O)NCc1ccc(cc1)F)S(=O)(=O)N
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H13FN2O3S/c15-12-5-1-10(2-6-12)9-17-14(18)11-3-7-13(8-4-11)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
• InChIKey: IXDVPACDZDRCTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide

登记号

• PubChem SID: 46504700; 160965621
• PubChem CID: 446237

理论计算性质

JChem

• Acid pKa: 9.949555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5207542
• LogD (pH = 7.4): 1.5196842
• Log P: 1.520768
• 摩尔折射率: 77.02 cm^3
• 极化性: 29.605783 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: 1.88
• LOG S: -3.96
• 溶解度: 3.35e-02 g/l

详细说明

DrugBank - DB02429

Drug information: experimental