N-methyl-2-[3-(1-methylpiperidin-4-yl)-5-[2-(methylsulfamoyl)ethyl]-1H-indol-1-yl]ethane-1-sulfonamide hydrochloride

• ChemBase编号: 174270
• 分子式: C20H33ClN4O4S2
• 平均质量: 493.08342
• 单一同位素质量: 492.16317524
• SMILES: c1c(cc2c(c1)n(cc2C1CCN(CC1)C)CCS(=O)(=O)NC)CCS(=O)(=O)NC.Cl
• Canonical SMILES: CNS(=O)(=O)CCc1ccc2c(c1)c(cn2CCS(=O)(=O)NC)C1CCN(CC1)C.Cl
• InChI: InChI=1S/C20H32N4O4S2.ClH/c1-21-29(25,26)12-8-16-4-5-20-18(14-16)19(17-6-9-23(3)10-7-17)15-24(20)11-13-30(27,28)22-2;/h4-5,14-15,17,21-22H,6-13H2,1-3H3;1H
• InChIKey: DRKSFSCBFBXCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(1-methylpiperidin-4-yl)-5-[2-(methylsulfamoyl)ethyl]-1H-indol-1-yl]ethane-1-sulfonamide hydrochloride
• IUPAC传统名: N-methyl-2-[3-(1-methylpiperidin-4-yl)-5-[2-(methylsulfamoyl)ethyl]indol-1-yl]ethanesulfonamide hydrochloride
• 别名: 2-[3-(1-Methylpiperidin-4-yl)-5-(2-methylsulfamoylethyl)-indol-1-yl]ethanesulfonic Acid Methylamide Hydrochloride; N1,N5-Dimethyl-3-(1-methyl-4-piperidinyl)-1H-Indole-1,5-diethanesulfonamide Hydrochloride; N'-(2-Methylsulfamoylethyl) Naratriptan Hydrochloride

登记号

• CAS号: 1346600-26-7
• PubChem SID: 164230180
• PubChem CID: 71750569

理论计算性质

• Acid pKa: 11.181884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.944905
• LogD (pH = 7.4): -1.4399923
• Log P: 0.33339182
• 摩尔折射率: 120.2723 cm^3
• 极化性: 48.970387 Å^3
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M326270

Naratriptan (N378730) impurity.