1-sulfamoylpiperidine-4-carboxamide

• ChemBase ID: 257203
• Molecular Formular: C6H13N3O3S
• Molecular Mass: 207.25072
• Monoisotopic Mass: 207.06776229
• SMILES: S(=O)(=O)(N1CCC(C(=O)N)CC1)N
• Canonical SMILES: NC(=O)C1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C6H13N3O3S/c7-6(10)5-1-3-9(4-2-5)13(8,11)12/h5H,1-4H2,(H2,7,10)(H2,8,11,12)
• InChIKey: PUULZNGBFUGUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-sulfamoylpiperidine-4-carboxamide
• IUPAC Traditional name: 1-sulfamoylpiperidine-4-carboxamide
• Synonyms: 1-(aminosulfonyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD11099618
• PubChem SID: 164313113
• PubChem CID: 39869888

CALCULATED PROPERTIES

• Acid pKa: 11.436676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2777846
• LogD (pH = 7.4): -2.2778192
• Log P: -2.2777839
• Molar Refractivity: 46.8391 cm^3
• Polarizability: 19.241383 Å^3
• Polar Surface Area: 106.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -1.477

Product Information

• Purity: 95%