3-methyl-1-(propane-2-sulfonyl)piperidin-4-amine

• ChemBase ID: 284496
• Molecular Formular: C9H20N2O2S
• Molecular Mass: 220.3323
• Monoisotopic Mass: 220.12454889
• SMILES: S(=O)(=O)(N1CC(C(CC1)N)C)C(C)C
• Canonical SMILES: NC1CCN(CC1C)S(=O)(=O)C(C)C
• InChI: InChI=1S/C9H20N2O2S/c1-7(2)14(12,13)11-5-4-9(10)8(3)6-11/h7-9H,4-6,10H2,1-3H3
• InChIKey: PMVSOSSJSADVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(propane-2-sulfonyl)piperidin-4-amine
• IUPAC Traditional name: 3-methyl-1-(propane-2-sulfonyl)piperidin-4-amine
• Synonyms: 3-methyl-1-(propane-2-sulfonyl)piperidin-4-amine

Database IDs

• MDL Number: MFCD22056457
• PubChem SID: 180670027
• PubChem CID: 72124257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3389134
• LogD (pH = 7.4): -2.800602
• Log P: -0.31963462
• Molar Refractivity: 57.0735 cm^3
• Polarizability: 23.431305 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.049

Product Information

• Purity: 95%