1-(benzenesulfonyl)-5-bromo-2-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 54456
• Molecular Formular: C15H12BrIN2O2S
• Molecular Mass: 491.14145
• Monoisotopic Mass: 489.88475863
• SMILES: c1(cnc2c(c1)c(c(n2S(=O)(=O)c1ccccc1)CC)I)Br
• Canonical SMILES: CCc1c(I)c2c(n1S(=O)(=O)c1ccccc1)ncc(c2)Br
• InChI: InChI=1S/C15H12BrIN2O2S/c1-2-13-14(17)12-8-10(16)9-18-15(12)19(13)22(20,21)11-6-4-3-5-7-11/h3-9H,2H2,1H3
• InChIKey: OTLOXZILQPFIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-5-bromo-2-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-5-bromo-2-ethyl-3-iodopyrrolo[2,3-b]pyridine
• Synonyms: 5-Bromo-2-ethyl-3-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine; 5-Bromo-2-ethyl-3-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1246088-48-1
• MDL Number: MFCD17171325
• PubChem SID: 162059219
• PubChem CID: 49761637

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5709524
• LogD (pH = 7.4): 4.5709524
• Log P: 4.5709524
• Molar Refractivity: 98.6195 cm^3
• Polarizability: 39.355885 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C15H12BrIN2O2S

DETAILS

Sigma Aldrich - ADE001076

Other Notes
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