2,3-dihydro-1H-indole-5-sulfonamide hydrochloride

• ChemBase ID: 262271
• Molecular Formular: C8H11ClN2O2S
• Molecular Mass: 234.70314
• Monoisotopic Mass: 234.02297628
• SMILES: S(=O)(=O)(c1cc2c(NCC2)cc1)N.Cl
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)CCN2.Cl
• InChI: InChI=1S/C8H10N2O2S.ClH/c9-13(11,12)7-1-2-8-6(5-7)3-4-10-8;/h1-2,5,10H,3-4H2,(H2,9,11,12);1H
• InChIKey: YXQKQOXLIGPUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-5-sulfonamide hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1H-indole-5-sulfonamide hydrochloride
• Synonyms: 2,3-dihydro-1H-indole-5-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD12913114
• PubChem SID: 164318181
• PubChem CID: 45792015

CALCULATED PROPERTIES

• Acid pKa: 10.984863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09098147
• LogD (pH = 7.4): 0.091831036
• Log P: 0.09194322
• Molar Refractivity: 51.7193 cm^3
• Polarizability: 19.651972 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.317

Product Information

• Purity: 95%