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

• ChemBase ID: 251976
• Molecular Formular: C11H13ClN2O3S
• Molecular Mass: 288.75052
• Monoisotopic Mass: 288.03354097
• SMILES: S(=O)(=O)(c1cc2c(N(C(C2)C)C(=O)CCl)cc1)N
• Canonical SMILES: ClCC(=O)N1C(C)Cc2c1ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C11H13ClN2O3S/c1-7-4-8-5-9(18(13,16)17)2-3-10(8)14(7)11(15)6-12/h2-3,5,7H,4,6H2,1H3,(H2,13,16,17)
• InChIKey: WDGHRRHYJWPHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040375
• PubChem SID: 164307886
• PubChem CID: 16227060

CALCULATED PROPERTIES

• Acid pKa: 10.216465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67485297
• LogD (pH = 7.4): 0.6742737
• Log P: 0.67486036
• Molar Refractivity: 68.6764 cm^3
• Polarizability: 27.208652 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.832

Product Information

• Purity: 95%