1-(4-methanesulfonyl-2-nitrophenyl)piperidine-4-carboxamide

• ChemBase ID: 12296
• Molecular Formular: C13H17N3O5S
• Molecular Mass: 327.35618
• Monoisotopic Mass: 327.08889166
• SMILES: N1(CCC(CC1)C(=O)N)c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C13H17N3O5S/c1-22(20,21)10-2-3-11(12(8-10)16(18)19)15-6-4-9(5-7-15)13(14)17/h2-3,8-9H,4-7H2,1H3,(H2,14,17)
• InChIKey: IBSMYCRTQCRCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonyl-2-nitrophenyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-methanesulfonyl-2-nitrophenyl)piperidine-4-carboxamide
• Synonyms: 1-[4-(Methylsulfonyl)-2-nitrophenyl]piperidine-4-carboxamide; 1-[4-(Methylsulphonyl)-2-nitrophenyl]piperidine-4-carboxamide

Database IDs

• CAS Number: 849035-88-7
• MDL Number: MFCD04037962
• PubChem SID: 160975603
• PubChem CID: 2761085

CALCULATED PROPERTIES

• Acid pKa: 14.932574
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.12774967
• LogD (pH = 7.4): 0.12775044
• Log P: 0.12775044
• Molar Refractivity: 82.019 cm^3
• Polarizability: 30.985106 Å^3
• Polar Surface Area: 126.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-198°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false