N-{4-[(4-oxopiperidin-1-yl)sulfonyl]phenyl}acetamide

• ChemBase ID: 262682
• Molecular Formular: C13H16N2O4S
• Molecular Mass: 296.34214
• Monoisotopic Mass: 296.083078
• SMILES: S(=O)(=O)(N1CCC(=O)CC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C13H16N2O4S/c1-10(16)14-11-2-4-13(5-3-11)20(18,19)15-8-6-12(17)7-9-15/h2-5H,6-9H2,1H3,(H,14,16)
• InChIKey: BTXHHMJYPDIGAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(4-oxopiperidin-1-yl)sulfonyl]phenyl}acetamide
• IUPAC Traditional name: N-[4-(4-oxopiperidin-1-ylsulfonyl)phenyl]acetamide
• Synonyms: N-{4-[(4-oxopiperidine-1-)sulfonyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD10024636
• PubChem SID: 164318592
• PubChem CID: 28753798

CALCULATED PROPERTIES

• Acid pKa: 13.478576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24730241
• LogD (pH = 7.4): 0.24730207
• Log P: 0.24730241
• Molar Refractivity: 75.3477 cm^3
• Polarizability: 29.106966 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.699

Product Information

• Purity: 95%