1-(2-chloroacetyl)-2,3-dihydro-1H-indole-5-sulfonamide

• ChemBase ID: 251979
• Molecular Formular: C10H11ClN2O3S
• Molecular Mass: 274.72394
• Monoisotopic Mass: 274.0178909
• SMILES: S(=O)(=O)(c1cc2c(N(C(=O)CCl)CC2)cc1)N
• Canonical SMILES: ClCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C10H11ClN2O3S/c11-6-10(14)13-4-3-7-5-8(17(12,15)16)1-2-9(7)13/h1-2,5H,3-4,6H2,(H2,12,15,16)
• InChIKey: IIUNBAYUUAETNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-2,3-dihydro-1H-indole-5-sulfonamide
• IUPAC Traditional name: 1-(2-chloroacetyl)-2,3-dihydroindole-5-sulfonamide
• Synonyms: 1-(chloroacetyl)indoline-5-sulfonamide

Database IDs

• MDL Number: MFCD09040376
• PubChem SID: 164307889
• PubChem CID: 16227061

CALCULATED PROPERTIES

• Acid pKa: 10.2208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.258278
• LogD (pH = 7.4): 0.25770453
• Log P: 0.25828534
• Molar Refractivity: 64.2576 cm^3
• Polarizability: 25.386963 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.313

Product Information

• Purity: 95%