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

• ChemBase ID: 54506
• Molecular Formular: C16H15BrN2O4S
• Molecular Mass: 411.2703
• Monoisotopic Mass: 409.99358997
• SMILES: c1(cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)C(OC)OC)Br
• Canonical SMILES: COC(c1cc2c(n1S(=O)(=O)c1ccccc1)ncc(c2)Br)OC
• InChI: InChI=1S/C16H15BrN2O4S/c1-22-16(23-2)14-9-11-8-12(17)10-18-15(11)19(14)24(20,21)13-6-4-3-5-7-13/h3-10,16H,1-2H3
• InChIKey: PBHHJQYSEQTYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18374135
• PubChem SID: 162059269
• PubChem CID: 50989172

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9946043
• LogD (pH = 7.4): 2.9946046
• Log P: 2.9946046
• Molar Refractivity: 92.809 cm^3
• Polarizability: 37.436794 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C16H15BrN2O4S

DETAILS

Sigma Aldrich - ADE001100

Other Notes
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