N-[(2,4-difluorophenyl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 3797
• 分子式: C14H12F2N2O3S
• 平均质量: 326.3184864
• 单一同位素质量: 326.05366969
• SMILES: c1cc(ccc1C(=O)NCc1c(cc(cc1)F)F)S(=O)(=O)N
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H12F2N2O3S/c15-11-4-1-10(13(16)7-11)8-18-14(19)9-2-5-12(6-3-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
• InChIKey: NTDFJEKGSGSXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide

登记号

• PubChem SID: 46505075; 160967234
• PubChem CID: 446238

理论计算性质

JChem

• Acid pKa: 9.949516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6634562
• LogD (pH = 7.4): 1.6623861
• Log P: 1.6634699
• 摩尔折射率: 77.2364 cm^3
• 极化性: 29.381397 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: 2.02
• LOG S: -4.24
• 溶解度: 1.89e-02 g/l

详细说明

DrugBank - DB04180

Drug information: experimental