6-methanesulfonyl-2-(pyridin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 247449
• Molecular Formular: C13H11N3O2S
• Molecular Mass: 273.31034
• Monoisotopic Mass: 273.05719761
• SMILES: c1(nc2c([nH]1)cc(S(=O)(=O)C)cc2)c1ncccc1
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)[nH]c(n2)c1ccccn1
• InChI: InChI=1S/C13H11N3O2S/c1-19(17,18)9-5-6-10-12(8-9)16-13(15-10)11-4-2-3-7-14-11/h2-8H,1H3,(H,15,16)
• InChIKey: VZAAGGBNTMRUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonyl-2-(pyridin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methanesulfonyl-2-(pyridin-2-yl)-3H-1,3-benzodiazole
• Synonyms: 6-methanesulfonyl-2-(pyridin-2-yl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD17296486
• PubChem SID: 164303359
• PubChem CID: 49804931

CALCULATED PROPERTIES

• Acid pKa: 8.316812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2921088
• LogD (pH = 7.4): 1.2495084
• Log P: 1.2927607
• Molar Refractivity: 81.5448 cm^3
• Polarizability: 30.008734 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.324

Product Information

• Purity: 95%