1-(benzenesulfonyl)-4-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 63724
• Molecular Formular: C14H11BrN2O2S
• Molecular Mass: 351.21834
• Monoisotopic Mass: 349.9724606
• SMILES: Cc1cc2c(nccc2Br)n1S(=O)(=O)c1ccccc1
• Canonical SMILES: Brc1ccnc2c1cc(n2S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C14H11BrN2O2S/c1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: XYWYPNRYJVGINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine
• Synonyms: 4-Bromo-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1014613-05-8
• MDL Number: MFCD13191645
• PubChem SID: 162029463
• PubChem CID: 49759098

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1194837
• LogD (pH = 7.4): 3.1194854
• Log P: 3.1194854
• Molar Refractivity: 80.733 cm^3
• Polarizability: 32.23043 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%