1-methanesulfonyl-N-methylpiperidin-4-amine

• ChemBase ID: 77824
• Molecular Formular: C7H16N2O2S
• Molecular Mass: 192.27914
• Monoisotopic Mass: 192.09324876
• SMILES: N1(S(=O)(=O)C)CCC(CC1)NC
• Canonical SMILES: CNC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C7H16N2O2S/c1-8-7-3-5-9(6-4-7)12(2,10)11/h7-8H,3-6H2,1-2H3
• InChIKey: VCBIBMMEIOUYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-N-methylpiperidin-4-amine
• IUPAC Traditional name: 1-methanesulfonyl-N-methylpiperidin-4-amine
• Synonyms: 4-(Methylamino)-1-(methylsulphonyl)piperidine

Database IDs

• PubChem SID: 162104396
• PubChem CID: 18758393

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.676217
• LogD (pH = 7.4): -4.2331877
• Log P: -1.4441392
• Molar Refractivity: 48.0167 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant