N,N-diethyl-2,3-dihydro-1H-indole-5-sulfonamide

• ChemBase ID: 28578
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(c1cc2c(NCC2)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc2c(c1)CCN2)CC
• InChI: InChI=1S/C12H18N2O2S/c1-3-14(4-2)17(15,16)11-5-6-12-10(9-11)7-8-13-12/h5-6,9,13H,3-4,7-8H2,1-2H3
• InChIKey: LDAUEKPMNUEUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91908-29-1
• MDL Number: MFCD07687991
• PubChem SID: 160991885
• PubChem CID: 7064087

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2520245
• LogD (pH = 7.4): 1.2529001
• Log P: 1.2529112
• Molar Refractivity: 71.0099 cm^3
• Polarizability: 26.988432 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.569

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%