4-[(2-chloropyridin-4-yl)methyl]-1-methanesulfonylazepane

• ChemBase ID: 62067
• Molecular Formular: C13H19ClN2O2S
• Molecular Mass: 302.82016
• Monoisotopic Mass: 302.08557654
• SMILES: S(=O)(=O)(N1CCC(Cc2cc(ncc2)Cl)CCC1)C
• Canonical SMILES: Clc1nccc(c1)CC1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H19ClN2O2S/c1-19(17,18)16-7-2-3-11(5-8-16)9-12-4-6-15-13(14)10-12/h4,6,10-11H,2-3,5,7-9H2,1H3
• InChIKey: BKFIDMVLSUZZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloropyridin-4-yl)methyl]-1-methanesulfonylazepane
• IUPAC Traditional name: 4-[(2-chloropyridin-4-yl)methyl]-1-methanesulfonylazepane
• Synonyms: 4-(2-Chloro-pyridin-4-ylmethyl)-1-methanesulfonyl-azepane

Database IDs

• MDL Number: MFCD19691547
• PubChem SID: 162027806
• PubChem CID: 66509889

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6789004
• LogD (pH = 7.4): 1.6789776
• Log P: 1.6789786
• Molar Refractivity: 77.5571 cm^3
• Polarizability: 30.635025 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false