1-(4-methylbenzenesulfonyl)imidazo[1,5-a]pyridine

• ChemBase ID: 73451
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: S(=O)(=O)(c1c2n(cccc2)cn1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)c1ncn2c1cccc2
• InChI: InChI=1S/C14H12N2O2S/c1-11-5-7-12(8-6-11)19(17,18)14-13-4-2-3-9-16(13)10-15-14/h2-10H,1H3
• InChIKey: MRNVHPOYKGDXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)imidazo[1,5-a]pyridine
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)imidazo[1,5-a]pyridine
• Synonyms: 1-[(4-Methylphenyl)sulphonyl]imidazo[1,5-a]pyridine

Database IDs

• MDL Number: MFCD06245380
• PubChem SID: 162038371
• PubChem CID: 2771681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4739566
• LogD (pH = 7.4): 2.4741173
• Log P: 2.4741192
• Molar Refractivity: 75.2236 cm^3
• Polarizability: 29.798416 Å^3
• Polar Surface Area: 51.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic