2-chloro-N-[4-(piperidine-1-sulfonyl)phenyl]acetamide

• ChemBase ID: 14542
• Molecular Formular: C13H17ClN2O3S
• Molecular Mass: 316.80368
• Monoisotopic Mass: 316.06484109
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C13H17ClN2O3S/c14-10-13(17)15-11-4-6-12(7-5-11)20(18,19)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,15,17)
• InChIKey: QHAJTECGVSGDCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(piperidine-1-sulfonyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(piperidine-1-sulfonyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-[4-(piperidine-1-sulfonyl)-phenyl]-acetamide

Database IDs

• CAS Number: 20491-97-8
• MDL Number: MFCD02580956
• PubChem SID: 160977849
• PubChem CID: 1133316

CALCULATED PROPERTIES

• Acid pKa: 12.710684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.652049
• LogD (pH = 7.4): 1.652047
• Log P: 1.6520491
• Molar Refractivity: 79.7675 cm^3
• Polarizability: 30.86286 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false