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

• ChemBase ID: 174270
• Molecular Formular: C20H33ClN4O4S2
• Molecular Mass: 493.08342
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-(1-methylpiperidin-4-yl)-5-[2-(methylsulfamoyl)ethyl]-1H-indol-1-yl]ethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-methyl-2-[3-(1-methylpiperidin-4-yl)-5-[2-(methylsulfamoyl)ethyl]indol-1-yl]ethanesulfonamide hydrochloride
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 11.181884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.944905
• LogD (pH = 7.4): -1.4399923
• Log P: 0.33339182
• Molar Refractivity: 120.2723 cm^3
• Polarizability: 48.970387 Å^3
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326270

Naratriptan (N378730) impurity.