2-chloro-N-{5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl}acetamide

• ChemBase编号: 230906
• 分子式: C17H19ClN2O4S
• 平均质量: 382.86176
• 单一同位素质量: 382.07540578
• SMILES: S(=O)(=O)(N(c1ccccc1)CC)c1cc(NC(=O)CCl)c(cc1)OC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)CCl)OC)c1ccccc1
• InChI: InChI=1S/C17H19ClN2O4S/c1-3-20(13-7-5-4-6-8-13)25(22,23)14-9-10-16(24-2)15(11-14)19-17(21)12-18/h4-11H,3,12H2,1-2H3,(H,19,21)
• InChIKey: HATLBPWOVVIHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl}acetamide
• IUPAC传统名: 2-chloro-N-{5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl}acetamide
• 别名: 2-Chloro-N-[5-(ethyl-phenyl-sulfamoyl)-2-methoxy-phenyl]-acetamide

登记号

• MDL号: MFCD03964640
• PubChem SID: 164286816
• PubChem CID: 3394088

理论计算性质

• Acid pKa: 11.712496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6587777
• LogD (pH = 7.4): 2.658758
• Log P: 2.658778
• 摩尔折射率: 98.6149 cm^3
• 极化性: 38.14616 Å^3
• 极化表面积: 75.71 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

• 熔点: 111 - 113°C
• 疏水性(logP): 2.876

产品相关信息

• 纯度: 95%