2-chloro-N-[3-(diethylsulfamoyl)phenyl]acetamide

• ChemBase编号: 229276
• 分子式: C12H17ClN2O3S
• 平均质量: 304.79298
• 单一同位素质量: 304.06484109
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1)N(CC)CC
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C12H17ClN2O3S/c1-3-15(4-2)19(17,18)11-7-5-6-10(8-11)14-12(16)9-13/h5-8H,3-4,9H2,1-2H3,(H,14,16)
• InChIKey: MWIRPWSUJZGQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[3-(diethylsulfamoyl)phenyl]acetamide
• IUPAC传统名: 2-chloro-N-[3-(diethylsulfamoyl)phenyl]acetamide
• 别名: 2-Chloro-N-(3-diethylsulfamoyl-phenyl)-acetamide

登记号

• MDL号: MFCD03147367
• PubChem SID: 164285186
• PubChem CID: 3685557

理论计算性质

• Acid pKa: 12.960431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5152988
• LogD (pH = 7.4): 1.5152977
• Log P: 1.5152988
• 摩尔折射率: 77.1227 cm^3
• 极化性: 29.74673 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 82 - 84°C
• 疏水性(logP): 2.487

产品相关信息

• 纯度: 95%