1-[4-(ethanesulfonyl)-2-nitrophenyl]piperidine-4-carboxamide

• ChemBase ID: 21953
• Molecular Formular: C14H19N3O5S
• Molecular Mass: 341.38276
• Monoisotopic Mass: 341.10454172
• SMILES: c1c(cc(c(c1)N1CCC(CC1)C(=O)N)[N+](=O)[O-])S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C14H19N3O5S/c1-2-23(21,22)11-3-4-12(13(9-11)17(19)20)16-7-5-10(6-8-16)14(15)18/h3-4,9-10H,2,5-8H2,1H3,(H2,15,18)
• InChIKey: NZONRQLTLIJHJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethanesulfonyl)-2-nitrophenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[4-(ethanesulfonyl)-2-nitrophenyl]piperidine-4-carboxamide
• Synonyms: 1-[4-(Ethylsulfonyl)-2-nitrophenyl]piperidine-4-carboxamide; 1-[4-(Ethylsulphonyl)-2-nitrophenyl]piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08692377
• PubChem SID: 160985260
• PubChem CID: 26597551

CALCULATED PROPERTIES

• Acid pKa: 14.931458
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6367468
• LogD (pH = 7.4): 0.6367476
• Log P: 0.6367476
• Molar Refractivity: 86.6846 cm^3
• Polarizability: 32.80799 Å^3
• Polar Surface Area: 126.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false