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

• ChemBase ID: 253145
• Molecular Formular: C13H19N3O3S
• Molecular Mass: 297.37326
• Monoisotopic Mass: 297.11471248
• SMILES: S(=O)(=O)(N1CCC(CC1)N)c1ccc(NC(=O)C)cc1
• Canonical SMILES: NC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C13H19N3O3S/c1-10(17)15-12-2-4-13(5-3-12)20(18,19)16-8-6-11(14)7-9-16/h2-5,11H,6-9,14H2,1H3,(H,15,17)
• InChIKey: OBQRORCBXASKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08729216
• PubChem SID: 164309055
• PubChem CID: 16227649

CALCULATED PROPERTIES

• Acid pKa: 13.478854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5422406
• LogD (pH = 7.4): -2.9719028
• Log P: -0.52448314
• Molar Refractivity: 78.2541 cm^3
• Polarizability: 30.517231 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 0.022

Product Information

• Purity: 95%