2-chloro-N-[2-(diethylamino)-5-sulfamoylphenyl]acetamide

• ChemBase编号: 251644
• 分子式: C12H18ClN3O3S
• 平均质量: 319.80762
• 单一同位素质量: 319.07574013
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(CC)CC)NC(=O)CCl)N
• Canonical SMILES: CCN(c1ccc(cc1NC(=O)CCl)S(=O)(=O)N)CC
• InChI: InChI=1S/C12H18ClN3O3S/c1-3-16(4-2)11-6-5-9(20(14,18)19)7-10(11)15-12(17)8-13/h5-7H,3-4,8H2,1-2H3,(H,15,17)(H2,14,18,19)
• InChIKey: WQANNCFEHNFGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(diethylamino)-5-sulfamoylphenyl]acetamide
• IUPAC传统名: 2-chloro-N-[2-(diethylamino)-5-sulfamoylphenyl]acetamide
• 别名: N-[5-(aminosulfonyl)-2-(diethylamino)phenyl]-2-chloroacetamide

登记号

• MDL号: MFCD08444143
• PubChem SID: 164307554
• PubChem CID: 16226935

理论计算性质

• Acid pKa: 10.789175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1758083
• LogD (pH = 7.4): 1.1758311
• Log P: 1.1759906
• 摩尔折射率: 81.7579 cm^3
• 极化性: 30.909374 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

• 熔点: 135 - 137°C
• 疏水性(logP): 1.546

产品相关信息

• 纯度: 95%