2-bromo-5-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyrazine

• ChemBase ID: 62657
• Molecular Formular: C12H18BrN3O2S
• Molecular Mass: 348.25922
• Monoisotopic Mass: 347.03030983
• SMILES: S(=O)(=O)(N1C(CCc2ncc(nc2)Br)CCCC1)C
• Canonical SMILES: Brc1cnc(cn1)CCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C12H18BrN3O2S/c1-19(17,18)16-7-3-2-4-11(16)6-5-10-8-15-12(13)9-14-10/h8-9,11H,2-7H2,1H3
• InChIKey: NAMOYDDMRGGZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyrazine
• IUPAC Traditional name: 2-bromo-5-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyrazine
• Synonyms: 2-Bromo-5-[2-(1-methanesulfonyl-piperidin-2-yl)-ethyl]-pyrazine

Database IDs

• MDL Number: MFCD19691558
• PubChem SID: 162028396
• PubChem CID: 66509926

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.69278437
• LogD (pH = 7.4): 0.69278455
• Log P: 0.69278455
• Molar Refractivity: 77.3685 cm^3
• Polarizability: 30.817976 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false