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

• ChemBase ID: 74558
• Molecular Formular: C17H17BrN2O2S
• Molecular Mass: 393.29808
• Monoisotopic Mass: 392.01941079
• SMILES: S(=O)(=O)(c1ccc(cc1)CBr)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: BrCc1ccc(cc1)S(=O)(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17BrN2O2S/c18-11-13-5-7-15(8-6-13)23(21,22)20-10-9-14-12-19-17-4-2-1-3-16(14)17/h1-8,12,19-20H,9-11H2
• InChIKey: FHDWKBODRXIYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
• Synonyms: {[4-(Bromomethyl)phenyl]sulphonyl}(2-indol-3-ylethyl)amine

Database IDs

• MDL Number: MFCD00170628
• PubChem SID: 162039477
• PubChem CID: 2737664

CALCULATED PROPERTIES

• Acid pKa: 10.166123
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.687578
• LogD (pH = 7.4): 3.6869276
• Log P: 3.6875863
• Molar Refractivity: 96.4171 cm^3
• Polarizability: 38.508232 Å^3
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true