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

• ChemBase ID: 252923
• Molecular Formular: C13H17N3O4S
• Molecular Mass: 311.35678
• Monoisotopic Mass: 311.09397704
• SMILES: S(=O)(=O)(N1CC/C(=N/O)/CC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: O/N=C/1\CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C13H17N3O4S/c1-10(17)14-11-2-4-13(5-3-11)21(19,20)16-8-6-12(15-18)7-9-16/h2-5,18H,6-9H2,1H3,(H,14,17)
• InChIKey: MSYKQLQAGPYZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691233
• PubChem SID: 164308833
• PubChem CID: 16227509

CALCULATED PROPERTIES

• Acid pKa: 9.938636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2567664
• LogD (pH = 7.4): 0.25553286
• Log P: 0.2567822
• Molar Refractivity: 79.1694 cm^3
• Polarizability: 30.465338 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 0.93

Product Information

• Purity: 95%