N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 74600
• Molecular Formular: C17H18N2O2S
• Molecular Mass: 314.40202
• Monoisotopic Mass: 314.10889883
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-11-10-14-12-18-17-5-3-2-4-16(14)17/h2-9,12,18-19H,10-11H2,1H3
• InChIKey: VPIUVBLEDIDJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
• Synonyms: (2-Indol-3-ylethyl)((4-methylphenyl)sulphonyl)amine

Database IDs

• MDL Number: MFCD00033471
• PubChem SID: 162039519
• PubChem CID: 2737722

CALCULATED PROPERTIES

• Acid pKa: 10.403017
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4282656
• LogD (pH = 7.4): 3.4278884
• Log P: 3.4282703
• Molar Refractivity: 88.6079 cm^3
• Polarizability: 35.854343 Å^3
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true