N-[1-(3-chlorophenyl)cyclopropyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 765577
• 分子式: C16H14ClFN2O3S
• 平均质量: 368.8103632
• 单一同位素质量: 368.03976922
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2(CC2)c2cc(Cl)ccc2)c(cc1)F)N
• Canonical SMILES: Clc1cccc(c1)C1(CC1)NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H14ClFN2O3S/c17-11-3-1-2-10(8-11)16(6-7-16)20-15(21)13-9-12(24(19,22)23)4-5-14(13)18/h1-5,8-9H,6-7H2,(H,20,21)(H2,19,22,23)
• InChIKey: MXNKWTNYYHUIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-chlorophenyl)cyclopropyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[1-(3-chlorophenyl)cyclopropyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[1-(3-chlorophenyl)cyclopropyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.540109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5141108
• LogD (pH = 7.4): 2.51137
• Log P: 2.5141459
• 摩尔折射率: 88.9256 cm^3
• 极化性: 34.48138 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.69
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 4