2,3-dihydro-1H-indole-6-sulfonamide

• ChemBase ID: 274081
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: S(=O)(=O)(c1cc2NCCc2cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)NCC2
• InChI: InChI=1S/C8H10N2O2S/c9-13(11,12)7-2-1-6-3-4-10-8(6)5-7/h1-2,5,10H,3-4H2,(H2,9,11,12)
• InChIKey: AUFPJJBLZNNTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-6-sulfonamide
• IUPAC Traditional name: 2,3-dihydro-1H-indole-6-sulfonamide
• Synonyms: 2,3-dihydro-1H-indole-6-sulfonamide

Database IDs

• MDL Number: MFCD18809183
• PubChem SID: 164329991
• PubChem CID: 45080637

CALCULATED PROPERTIES

• Acid pKa: 10.467795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.088822655
• LogD (pH = 7.4): 0.0915748
• Log P: 0.09194322
• Molar Refractivity: 51.7193 cm^3
• Polarizability: 19.652771 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.317

Product Information

• Purity: 95%