1-[4-(ethanesulfonyl)-2-nitrophenyl]-4-methylpiperidine

• ChemBase ID: 21989
• Molecular Formular: C14H20N2O4S
• Molecular Mass: 312.3846
• Monoisotopic Mass: 312.11437813
• SMILES: c1c(cc(c(c1)N1CCC(CC1)C)[N+](=O)[O-])S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C
• InChI: InChI=1S/C14H20N2O4S/c1-3-21(19,20)12-4-5-13(14(10-12)16(17)18)15-8-6-11(2)7-9-15/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: HTMANDUFHAYVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692406
• PubChem SID: 160985296
• PubChem CID: 26597721

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5079644
• LogD (pH = 7.4): 2.5079648
• Log P: 2.5079648
• Molar Refractivity: 83.1711 cm^3
• Polarizability: 31.520065 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-84°C

Safety Information

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