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

• ChemBase ID: 268881
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(N1C(Cc2c1cccc2)C)N
• Canonical SMILES: CC1Cc2c(N1S(=O)(=O)N)cccc2
• InChI: InChI=1S/C9H12N2O2S/c1-7-6-8-4-2-3-5-9(8)11(7)14(10,12)13/h2-5,7H,6H2,1H3,(H2,10,12,13)
• InChIKey: ASTSLZCSQOSTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11205187
• PubChem SID: 164324791
• PubChem CID: 43132023

CALCULATED PROPERTIES

• Acid pKa: 10.320502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5704644
• LogD (pH = 7.4): 0.57000846
• Log P: 0.5704702
• Molar Refractivity: 54.141 cm^3
• Polarizability: 21.96227 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.976

Product Information

• Purity: 95%