1-(4-methanesulfonyl-2-nitrophenyl)piperidin-4-amine

• ChemBase ID: 12301
• Molecular Formular: C12H17N3O4S
• Molecular Mass: 299.34608
• Monoisotopic Mass: 299.09397704
• SMILES: N1(CCC(CC1)N)c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: NC1CCN(CC1)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C12H17N3O4S/c1-20(18,19)10-2-3-11(12(8-10)15(16)17)14-6-4-9(13)5-7-14/h2-3,8-9H,4-7,13H2,1H3
• InChIKey: KJBNMXGGVFHACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonyl-2-nitrophenyl)piperidin-4-amine
• IUPAC Traditional name: 1-(4-methanesulfonyl-2-nitrophenyl)piperidin-4-amine
• Synonyms: N-[4-(Methylsulfonyl)-2-nitrophenyl]-piperidin-4-amine

Database IDs

• MDL Number: MFCD06248443
• PubChem SID: 160975608
• PubChem CID: 4599087

CALCULATED PROPERTIES

• Acid pKa: 19.724873
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9268517
• LogD (pH = 7.4): -2.0950294
• Log P: 0.0727602
• Molar Refractivity: 77.1967 cm^3
• Polarizability: 29.390764 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-179°C

Safety Information

• TSCA Listed: false