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BAY 11-7085

CAT: 0572-TRC-B118795-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B118795-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
196309-76-9
Synonyms
BAY 11-7085; (E)-3-[[4-(1,1-Dimethylethyl)phenyl]sulfonyl]-2-propenenitrile; BAY 117083
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CC(C)(C)c1ccc(cc1)S(=O)(=O)\C=C\C#N
Molecular Formula
C13H15NO2S
Molecular Weight
249.33
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Bay 11-7085

BAY11-7085 is 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 IB-alpha phosphorylation in cells (IC50 = 10 M) and prevents the activation of NF-B. It has a role as an autophagy inducer, a ferroptosis inducer, an antibacterial agent, an antineoplastic agent, an anti-inflammatory agent, an apoptosis inducer, a NF-kappaB inhibitor and an EC 2.7.11.10 (IkappaB kinase) inhibitor. It is a nitrile, a member of benzenes and a sulfone.

CAS Number196309-76-9
PubChem CID5353432
IUPAC Name(E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile
Molecular FormulaC13H15NO2S
Molecular Weight249.33
XLogP2.7
Topological Polar Surface Area66.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity420
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)/C=C/C#N
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+
InChIKey
VHKZGNPOHPFPER-ONNFQVAWSA-N
Chemical Structure
2D Structure
2D structure of Bay 11-7085
CAS: 196309-76-9
CID: 5353432
Formula: C13H15NO2S
MW: 249.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight249.33
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass249.08234989
Monoisotopic Mass249.08234989
Topological Polar Surface Area66.3 Ų
Heavy Atom Count17
Formal Charge0
Complexity420
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
522393BAY 11-7085

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