4-chloro-N-[(4-fluorophenyl)methyl]-N-{[4-(hydrazinecarbonyl)phenyl]methyl}benzene-1-sulfonamide

• ChemBase编号: 253513
• 分子式: C21H19ClFN3O3S
• 平均质量: 447.9102632
• 单一同位素质量: 447.08196838
• SMILES: S(=O)(=O)(N(Cc1ccc(C(=O)NN)cc1)Cc1ccc(F)cc1)c1ccc(cc1)Cl
• Canonical SMILES: NNC(=O)c1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H19ClFN3O3S/c22-18-7-11-20(12-8-18)30(28,29)26(14-16-3-9-19(23)10-4-16)13-15-1-5-17(6-2-15)21(27)25-24/h1-12H,13-14,24H2,(H,25,27)
• InChIKey: GUERGTNGJPDWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(4-fluorophenyl)methyl]-N-{[4-(hydrazinecarbonyl)phenyl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-[(4-fluorophenyl)methyl]-N-{[4-(hydrazinecarbonyl)phenyl]methyl}benzenesulfonamide
• 别名: 4-chloro-N-(4-fluorobenzyl)-N-[4-(hydrazinocarbonyl)benzyl]benzenesulfonamide

登记号

• MDL号: MFCD09802044
• PubChem SID: 164309423
• PubChem CID: 25323629

理论计算性质

• Acid pKa: 14.371048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.775598
• LogD (pH = 7.4): 3.776475
• Log P: 3.7764862
• 摩尔折射率: 115.8182 cm^3
• 极化性: 44.309834 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.752

产品相关信息

• 纯度: 95%