N-{4-[(2-methylpiperidin-1-yl)sulfonyl]phenyl}acetamide

• ChemBase ID: 301722
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: CC1CCCCN1S(=O)(=O)c1ccc(cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1C
• InChI: InChI=1S/C14H20N2O3S/c1-11-5-3-4-10-16(11)20(18,19)14-8-6-13(7-9-14)15-12(2)17/h6-9,11H,3-5,10H2,1-2H3,(H,15,17)
• InChIKey: NCUSGHYMFPTESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2-methylpiperidin-1-yl)sulfonyl]phenyl}acetamide
• IUPAC Traditional name: N-[4-(2-methylpiperidin-1-ylsulfonyl)phenyl]acetamide
• Synonyms: 4'-(2-Methyl-1-piperidinylsulfonyl)acetanilide

Database IDs

• CAS Number: 282104-66-9
• MDL Number: MFCD01213973

CALCULATED PROPERTIES

• Acid pKa: 13.477943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5312803
• LogD (pH = 7.4): 1.5312799
• Log P: 1.5312803
• Molar Refractivity: 79.4331 cm^3
• Polarizability: 30.822088 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%