(E)-2-(1-benzyl-1H-indol-5-yl)-N-methylethene-1-sulfonamide

• ChemBase ID: 173951
• Molecular Formular: C18H18N2O2S
• Molecular Mass: 326.41272
• Monoisotopic Mass: 326.10889883
• SMILES: c1cc(cc2c1n(cc2)Cc1ccccc1)/C=C/S(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)/C=C/c1ccc2c(c1)ccn2Cc1ccccc1
• InChI: InChI=1S/C18H18N2O2S/c1-19-23(21,22)12-10-15-7-8-18-17(13-15)9-11-20(18)14-16-5-3-2-4-6-16/h2-13,19H,14H2,1H3/b12-10+
• InChIKey: CGQXKKYAWNNJJX-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-(1-benzyl-1H-indol-5-yl)-N-methylethene-1-sulfonamide
• IUPAC Traditional name: (E)-2-(1-benzylindol-5-yl)-N-methylethenesulfonamide
• Synonyms: 2-(1-Benzyl-1H-indol-5-yl)ethenesulfonic Acid Methylamide; (1E)-N-Methyl-2-[1-(phenylmethyl)-1H-indol-5-yl]ethenesulfonamide

Database IDs

• CAS Number: 894351-84-9
• PubChem SID: 164229861
• PubChem CID: 29983966

CALCULATED PROPERTIES

• Acid pKa: 11.538795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0708241
• LogD (pH = 7.4): 3.0707967
• Log P: 3.0708246
• Molar Refractivity: 93.4849 cm^3
• Polarizability: 37.571636 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 112°C

DETAILS

Toronto Research Chemicals - M320600

Intermediate for the preparation of Naratriptan and other indole sulfonamide derivatives.