1-(benzenesulfonyl)piperidin-4-amine

• ChemBase ID: 34560
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: C1C(CCN(C1)S(=O)(=O)c1ccccc1)N
• Canonical SMILES: NC1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H16N2O2S/c12-10-6-8-13(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-5,10H,6-9,12H2
• InChIKey: JKYZVBQALRYBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)piperidin-4-amine
• IUPAC Traditional name: 1-(benzenesulfonyl)piperidin-4-amine
• Synonyms: 1-(Phenylsulfonyl)piperidin-4-amine; 1-(phenylsulfonyl)-4-piperidinamine

Database IDs

• CAS Number: 228259-70-9
• MDL Number: MFCD06805738
• PubChem SID: 160997867
• PubChem CID: 4778222

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7799513
• LogD (pH = 7.4): -2.2096188
• Log P: 0.23780651
• Molar Refractivity: 63.3911 cm^3
• Polarizability: 25.608852 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false