N-[2-(4-sulfamoylphenyl)ethyl]acetamide

• ChemBase编号: 5782
• 分子式: C10H14N2O3S
• 平均质量: 242.29476
• 单一同位素质量: 242.07251332
• SMILES: c1(ccc(cc1)CCNC(=O)C)S(=O)(=O)N
• Canonical SMILES: CC(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)
• InChIKey: IIMGUEXQORZTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• IUPAC传统名: N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• 别名: N-[2-(4-Sulphamoylphenyl)ethyl]acetamide; 4-[N-Acetyl-2-(aminoethyl)]benzenesulphonamide 96%; N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE

登记号

• CAS号: 41472-49-5
• MDL号: MFCD00193755
• PubChem SID: 99444626; 160969209
• PubChem CID: 745994

理论计算性质

JChem

• Acid pKa: 10.223804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1874546
• LogD (pH = 7.4): -0.18802398
• Log P: -0.18744718
• 摩尔折射率: 60.8881 cm^3
• 极化性: 24.217709 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

ALOGPS 2.1

• Log P: 0.13
• LOG S: -2.27
• 溶解度: 1.29e+00 g/l

分子性质

理化性质

• 熔点: 168-174°C

详细说明

DrugBank - DB08155

Drug information: experimental

Apollo Scientific Ltd - OR2122

API intermediate used in glyburide, glipizide and coloring matter