1-(benzenesulfonyl)-2-(piperidin-4-yl)azepane

• ChemBase ID: 273035
• Molecular Formular: C17H26N2O2S
• Molecular Mass: 322.46554
• Monoisotopic Mass: 322.17149908
• SMILES: S(=O)(=O)(N1C(C2CCNCC2)CCCCC1)c1ccccc1
• Canonical SMILES: O=S(=O)(N1CCCCCC1C1CCNCC1)c1ccccc1
• InChI: InChI=1S/C17H26N2O2S/c20-22(21,16-7-3-1-4-8-16)19-14-6-2-5-9-17(19)15-10-12-18-13-11-15/h1,3-4,7-8,15,17-18H,2,5-6,9-14H2
• InChIKey: FRIIQSCUEJIFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-2-(piperidin-4-yl)azepane
• IUPAC Traditional name: 1-(benzenesulfonyl)-2-(piperidin-4-yl)azepane
• Synonyms: 1-(benzenesulfonyl)-2-(piperidin-4-yl)azepane

Database IDs

• MDL Number: MFCD19381854
• PubChem SID: 164328945
• PubChem CID: 54592723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73553306
• LogD (pH = 7.4): -0.06718948
• Log P: 2.4856896
• Molar Refractivity: 89.3969 cm^3
• Polarizability: 35.923412 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.22

Product Information

• Purity: 95%