Home/Chemicals/196309-76-9

Chemical substance record

BAY11-7085

196309-76-9C₁₃H₁₅NO₂S249.335 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A sulfone that is benzene substituted by [(E)-2-cyanoethenyl]sulfonyl and tert-butyl groups at position 1 and 4, respectively. It is an irreversible inhibitor of IκB-α phosphorylation in cells (IC50 = 10 μM) and prevents the activation of NF-κB. — ChEBI

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Identity & molecular properties

Source-linked values

CAS number	196309-76-9	ChEBI ↗
Molecular formula	C₁₃H₁₅NO₂S	ChEBI ↗
Molar mass	249.335 g/mol	ChEBI ↗
Monoisotopic mass	249.08235 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:176500	ChEBI ↗

Names & structural identifiers

Copy any identifier

Source preferred name

BAY11-7085

IUPAC name

(2E)-3-[(4-tert-butylphenyl)sulfonyl]prop-2-enenitrile

InChIKey

VHKZGNPOHPFPER-ONNFQVAWSA-N

SMILES

CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1

InChI

InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4+

Names & synonyms

(2E)-3-[(4-tert-butylphenyl)sulfonyl]prop-2-enenitrile

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

nitrileChEBI parent class · 18379 ↗benzenesChEBI parent class · 22712 ↗sulfoneChEBI parent class · 35850 ↗

organosulfur compound organic molecular entity

Roles recorded in ChEBI

autophagy inducerferroptosis inducerantibacterial agentantineoplastic agentanti-inflammatory agentapoptosis inducerNF-kappaB inhibitorEC 2.7.11.10 (IkappaB kinase) inhibitor

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00401067 mol

Uses 249.335 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 13 atoms

62.62%

S

Sulfur · 1 atom

12.86%

O

Oxygen · 2 atoms

12.83%

H

Hydrogen · 15 atoms

6.06%

N

Nitrogen · 1 atom

5.62%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Delayed administration of alpha-melanocyte-stimulating hormone or combined therapy with BAY 11-7085 protects against gut ischemia-reperfusion injury. ↗Shock (Augusta, Ga.) · 2003 Nov · PMID 14560113

15-deoxy-delta12,14-prostaglandin J2 inhibits Bay 11-7085-induced sustained extracellular signal-regulated kinase phosphorylation and apoptosis in human articular chondrocytes and synovial fibroblasts. ↗The Journal of biological chemistry · 2004 May 21 · PMID 15004016

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:176500

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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