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

• ChemBase ID: 267292
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: S(=O)(=O)(N1c2c(CC1)cccc2)N
• Canonical SMILES: NS(=O)(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C8H10N2O2S/c9-13(11,12)10-6-5-7-3-1-2-4-8(7)10/h1-4H,5-6H2,(H2,9,11,12)
• InChIKey: IWPJHISUYDXHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11205200
• PubChem SID: 164323202
• PubChem CID: 22070623

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.15389115
• LogD (pH = 7.4): 0.15357558
• Log P: 0.15389517
• Molar Refractivity: 49.7222 cm^3
• Polarizability: 20.127651 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.480402
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%