methyl 1-(4-acetamidobenzenesulfonyl)piperidine-4-carboxylate

• ChemBase ID: 40065
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: S(=O)(=O)(N1CCC(C(=O)OC)CC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C15H20N2O5S/c1-11(18)16-13-3-5-14(6-4-13)23(20,21)17-9-7-12(8-10-17)15(19)22-2/h3-6,12H,7-10H2,1-2H3,(H,16,18)
• InChIKey: CCURQVUILFQPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-acetamidobenzenesulfonyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(4-acetamidobenzenesulfonyl)piperidine-4-carboxylate
• Synonyms: Methyl 1-{[4-(acetylamino)phenyl]sulfonyl}-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD01568755
• PubChem SID: 162044828
• PubChem CID: 737423

CALCULATED PROPERTIES

• Acid pKa: 13.478728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48334378
• LogD (pH = 7.4): 0.48334345
• Log P: 0.48334378
• Molar Refractivity: 86.0233 cm^3
• Polarizability: 33.49961 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%