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

• ChemBase ID: 279387
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(c1cc2NCCc2cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc2c(c1)NCC2
• InChI: InChI=1S/C9H12N2O2S/c1-10-14(12,13)8-3-2-7-4-5-11-9(7)6-8/h2-3,6,10-11H,4-5H2,1H3
• InChIKey: FVLCMZSARFTYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18914703
• PubChem SID: 164335297
• PubChem CID: 54595269

CALCULATED PROPERTIES

• Acid pKa: 10.4260435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31253237
• LogD (pH = 7.4): 0.31521812
• Log P: 0.3156193
• Molar Refractivity: 56.616 cm^3
• Polarizability: 21.484077 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 0.933

Product Information

• Purity: 95%