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BAY 11-7082

CAT: 0127-BISN0126-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BISN0126-01Size:10 mg
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CAS Number
19542-67-7
Synonyms
(E) -3-Tosylacrylonitrile
MDL Number
MFCD00712162
Purity
98%
Smiles
Cc1ccc(cc1)S(=O)(=O)\C=C\C#N
Notes
BAY 11-7082 is a NF-B inhibitor, inhibits TNF-induced IB phosphorylation with IC50 of 10 M in tumor cells. It also inhibits components of the ubiquitin system through inactivating the E2-conjugating enzymes Ubc (ubiquitin conjugating) 13 and UbcH7 and the E3 ligase LUBAC (linear ubiquitin assembly complex) .

Chemical Information

(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile

(E)-3-tosylacrylonitrile is a nitrile that is acrylonitrile in which the hydrogen located beta,trans to the cyano group is replaced by a tosyl group. It is an inhibitor of cytokine-induced IB-alpha phosphorylation in cells. It has a role as a non-steroidal anti-inflammatory drug, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a platelet aggregation inhibitor, an apoptosis inducer and an EC 2.7.11.10 (IkappaB kinase) inhibitor. It is a nitrile and a sulfone.

CAS Number19542-67-7
PubChem CID5353431
IUPAC Name(E)-3-(4-methylphenyl)sulfonylprop-2-enenitrile
Molecular FormulaC10H9NO2S
Molecular Weight207.25
XLogP1.4
Topological Polar Surface Area66.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity347
SMILES
CC1=CC=C(C=C1)S(=O)(=O)/C=C/C#N
InChI
InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+
InChIKey
DOEWDSDBFRHVAP-KRXBUXKQSA-N
Chemical Structure
2D Structure
2D structure of (2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CAS: 19542-67-7
CID: 5353431
Formula: C10H9NO2S
MW: 207.25
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight207.25
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass207.03539970
Monoisotopic Mass207.03539970
Topological Polar Surface Area66.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity347
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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