4-[(5-bromopyridin-3-yl)methyl]-1-methanesulfonylazepane

• ChemBase ID: 62718
• Molecular Formular: C13H19BrN2O2S
• Molecular Mass: 347.27116
• Monoisotopic Mass: 346.03506086
• SMILES: S(=O)(=O)(N1CCC(Cc2cc(Br)cnc2)CCC1)C
• Canonical SMILES: Brc1cncc(c1)CC1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H19BrN2O2S/c1-19(17,18)16-5-2-3-11(4-6-16)7-12-8-13(14)10-15-9-12/h8-11H,2-7H2,1H3
• InChIKey: UMJZHSANYPQDPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromopyridin-3-yl)methyl]-1-methanesulfonylazepane
• IUPAC Traditional name: 4-[(5-bromopyridin-3-yl)methyl]-1-methanesulfonylazepane
• Synonyms: 4-(5-Bromo-pyridin-3-ylmethyl)-1-methanesulfonyl-azepane

Database IDs

• MDL Number: MFCD19691573
• PubChem SID: 162028457
• PubChem CID: 66509851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6147559
• LogD (pH = 7.4): 1.6233978
• Log P: 1.6235093
• Molar Refractivity: 79.3138 cm^3
• Polarizability: 31.516964 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