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

• ChemBase ID: 23826
• Molecular Formular: C14H9N3O2S
• Molecular Mass: 283.30516
• Monoisotopic Mass: 283.04154754
• SMILES: c1(cnc2c(c1)ccn2S(=O)(=O)c1ccccc1)C#N
• Canonical SMILES: N#Cc1cnc2c(c1)ccn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H9N3O2S/c15-9-11-8-12-6-7-17(14(12)16-10-11)20(18,19)13-4-2-1-3-5-13/h1-8,10H
• InChIKey: UXEJLYXBSSTCEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• IUPAC Traditional name: 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
• Synonyms: 1-Benzenesulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile; 1-Benzenesulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

Database IDs

• CAS Number: 1015608-95-3
• MDL Number: MFCD09260184
• PubChem SID: 160987133
• PubChem CID: 24229250

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0072677
• LogD (pH = 7.4): 2.0072677
• Log P: 2.0072677
• Molar Refractivity: 73.6821 cm^3
• Polarizability: 29.529875 Å^3
• Polar Surface Area: 75.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C14H9N3O2S

DETAILS

Sigma Aldrich - ADE000937

Other Notes
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