1-(benzenesulfonyl)-1H-indole-3-carboxamide

• ChemBase ID: 811864
• Molecular Formular: C15H12N2O3S
• Molecular Mass: 300.33238
• Monoisotopic Mass: 300.05686325
• SMILES: c1c(c2ccccc2n1S(=O)(=O)c1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H12N2O3S/c16-15(18)13-10-17(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10H,(H2,16,18)
• InChIKey: IYZZKHYPDJGMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-indole-3-carboxamide
• IUPAC Traditional name: 1-(benzenesulfonyl)indole-3-carboxamide
• Synonyms: 1-(PHENYLSULFONYL)-1H-INDOLE-3-CARBOXAMIDE

Database IDs

• CAS Number: 540740-49-6

CALCULATED PROPERTIES

• Acid pKa: 14.358741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.852022
• LogD (pH = 7.4): 1.8520222
• Log P: 1.8520222
• Molar Refractivity: 79.2432 cm^3
• Polarizability: 32.08597 Å^3
• Polar Surface Area: 82.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%