2-[2-(piperidine-1-sulfonyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 58716
• Molecular Formular: C15H18N2O4S
• Molecular Mass: 322.37942
• Monoisotopic Mass: 322.09872807
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCS(=O)(=O)N1CCCCC1
• Canonical SMILES: O=C1N(CCS(=O)(=O)N2CCCCC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C15H18N2O4S/c18-14-12-6-2-3-7-13(12)15(19)17(14)10-11-22(20,21)16-8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-11H2
• InChIKey: XXJZMAPQYRMERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(piperidine-1-sulfonyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(piperidine-1-sulfonyl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(Piperidin-1-ylsulfonyl)ethyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD08339556
• PubChem SID: 162063479
• PubChem CID: 16811270

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6602321
• LogD (pH = 7.4): 0.6602321
• Log P: 0.6602321
• Molar Refractivity: 82.3686 cm^3
• Polarizability: 31.684216 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false