2-methyl-2,3-dihydro-1H-indole-5-sulfonamide

• ChemBase ID: 19003
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(c1cc2c(NC(C2)C)cc1)N
• Canonical SMILES: CC1Nc2c(C1)cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C9H12N2O2S/c1-6-4-7-5-8(14(10,12)13)2-3-9(7)11-6/h2-3,5-6,11H,4H2,1H3,(H2,10,12,13)
• InChIKey: APRXVCRNUJELTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2,3-dihydro-1H-indole-5-sulfonamide
• IUPAC Traditional name: 2-methyl-2,3-dihydro-1H-indole-5-sulfonamide
• Synonyms: 2-Methyl-2,3-dihydro-1H-indole-5-sulfonic acid amide; 2-methylindoline-5-sulfonamide

Database IDs

• CAS Number: 875163-03-4
• MDL Number: MFCD07838405
• PubChem SID: 160982310
• PubChem CID: 16227039

CALCULATED PROPERTIES

• Acid pKa: 10.978167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50771576
• LogD (pH = 7.4): 0.5084065
• Log P: 0.5085182
• Molar Refractivity: 56.1381 cm^3
• Polarizability: 21.483145 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.836

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%