2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-phenylethane-1-sulfonamide

• ChemBase ID: 59089
• Molecular Formular: C16H14N2O4S
• Molecular Mass: 330.35836
• Monoisotopic Mass: 330.06742794
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCS(=O)(=O)Nc1ccccc1
• Canonical SMILES: O=C1N(CCS(=O)(=O)Nc2ccccc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C16H14N2O4S/c19-15-13-8-4-5-9-14(13)16(20)18(15)10-11-23(21,22)17-12-6-2-1-3-7-12/h1-9,17H,10-11H2
• InChIKey: HEOLTRSJABNMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-phenylethane-1-sulfonamide
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)-N-phenylethanesulfonamide
• Synonyms: 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylethanesulfonamide

Database IDs

• MDL Number: MFCD00717187
• PubChem SID: 162063852
• PubChem CID: 20632757

CALCULATED PROPERTIES

• Acid pKa: 9.376052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2440972
• LogD (pH = 7.4): 1.2401063
• Log P: 1.2441484
• Molar Refractivity: 85.1075 cm^3
• Polarizability: 32.761875 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false