4-[(6-chloropyrazin-2-yl)methyl]-1-methanesulfonylazepane

• ChemBase ID: 62071
• Molecular Formular: C12H18ClN3O2S
• Molecular Mass: 303.80822
• Monoisotopic Mass: 303.08082551
• SMILES: S(=O)(=O)(N1CCC(Cc2nc(Cl)cnc2)CCC1)C
• Canonical SMILES: Clc1cncc(n1)CC1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C12H18ClN3O2S/c1-19(17,18)16-5-2-3-10(4-6-16)7-11-8-14-9-12(13)15-11/h8-10H,2-7H2,1H3
• InChIKey: ATNKSXYYHGMRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloropyrazin-2-yl)methyl]-1-methanesulfonylazepane
• IUPAC Traditional name: 4-[(6-chloropyrazin-2-yl)methyl]-1-methanesulfonylazepane
• Synonyms: 4-(6-Chloro-pyrazin-2-ylmethyl)-1-methanesulfonyl-azepane

Database IDs

• MDL Number: MFCD19691637
• PubChem SID: 162027810
• PubChem CID: 66510083

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33522147
• LogD (pH = 7.4): 0.3352221
• Log P: 0.3352221
• Molar Refractivity: 74.9764 cm^3
• Polarizability: 29.798998 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false