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

• ChemBase ID: 43890
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: S(=O)(=O)(c1cc2c(N(C(=O)C)CC2)cc1)N
• Canonical SMILES: CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C10H12N2O3S/c1-7(13)12-5-4-8-6-9(16(11,14)15)2-3-10(8)12/h2-3,6H,4-5H2,1H3,(H2,11,14,15)
• InChIKey: CIIBOYDDEVWHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-2,3-dihydro-1H-indole-5-sulfonamide
• IUPAC Traditional name: 1-acetyl-2,3-dihydroindole-5-sulfonamide
• Synonyms: 1-Acetylindoline-5-sulphonamide; 1-Acetyl-5-indolinesulfonamide

Database IDs

• CAS Number: 3264-38-8
• MDL Number: MFCD01235910
• PubChem SID: 162048653
• PubChem CID: 804208

CALCULATED PROPERTIES

• Acid pKa: 10.2261505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2790657
• LogD (pH = 7.4): -0.27963218
• Log P: -0.2790585
• Molar Refractivity: 59.5044 cm^3
• Polarizability: 23.491373 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227 °C; 225-227°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%