2-chloro-3-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrazine

• ChemBase ID: 62619
• Molecular Formular: C11H16ClN3O2S
• Molecular Mass: 289.78164
• Monoisotopic Mass: 289.06517545
• SMILES: S(=O)(=O)(N1CC(Cc2c(nccn2)Cl)CCC1)C
• Canonical SMILES: Clc1nccnc1CC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C11H16ClN3O2S/c1-18(16,17)15-6-2-3-9(8-15)7-10-11(12)14-5-4-13-10/h4-5,9H,2-3,6-8H2,1H3
• InChIKey: ZMKLYBPTEZSBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrazine
• IUPAC Traditional name: 2-chloro-3-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrazine
• Synonyms: 2-Chloro-3-(1-methanesulfonyl-piperidin-3-ylmethyl)-pyrazine

Database IDs

• MDL Number: MFCD19691552
• PubChem SID: 162028358
• PubChem CID: 66509911

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.031393036
• LogD (pH = 7.4): -0.03139283
• Log P: -0.031392828
• Molar Refractivity: 70.2984 cm^3
• Polarizability: 28.04574 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