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

• ChemBase ID: 279389
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(c1cc2NCCc2cc1)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccc2c(c1)NCC2
• InChI: InChI=1S/C10H14N2O2S/c1-2-12-15(13,14)9-4-3-8-5-6-11-10(8)7-9/h3-4,7,11-12H,2,5-6H2,1H3
• InChIKey: BNTAXTRCXZQQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05157173
• PubChem SID: 164335299
• PubChem CID: 7312501

CALCULATED PROPERTIES

• Acid pKa: 10.416642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6693447
• LogD (pH = 7.4): 0.67201823
• Log P: 0.67242724
• Molar Refractivity: 61.3646 cm^3
• Polarizability: 23.317593 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.462

Product Information

• Purity: 95%