N-(propan-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide

• ChemBase ID: 59146
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: c1(ccc2c(c1)CCN2)S(=O)(=O)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)CCN2)C
• InChI: InChI=1S/C11H16N2O2S/c1-8(2)13-16(14,15)10-3-4-11-9(7-10)5-6-12-11/h3-4,7-8,12-13H,5-6H2,1-2H3
• InChIKey: ONUHLUIFQWENSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide
• IUPAC Traditional name: N-isopropyl-2,3-dihydro-1H-indole-5-sulfonamide
• Synonyms: N-Isopropylindoline-5-sulfonamide

Database IDs

• MDL Number: MFCD08337792
• PubChem SID: 162063909
• PubChem CID: 17608910

CALCULATED PROPERTIES

• Acid pKa: 10.924122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0880836
• LogD (pH = 7.4): 1.0888757
• Log P: 1.0890023
• Molar Refractivity: 65.7834 cm^3
• Polarizability: 25.15198 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false