Valdecoxib

CAT: 1299-RM-V040300-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-V040300-01Size:10 mg

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CAS Number

181695-72-7

Synonyms

4- (5-methyl-3-phenylisoxazol-4-yl) benzenesulfonamide

Molecular Formula

C16H14N2O3S

Molecular Weight

314.36

Target Alternative Name

Valdecoxib

Product Name Synonym

4- (5-methyl-3-phenylisoxazol-4-yl) benzenesulfonamide

Chemical Information

Valdecoxib

Valdecoxib is a member of the class of isoxazoles that is isoxazole which is substituted at positions 3, 4 and 5 by phenyl, p-sulfamoylphenyl and methyl groups, respectively. A selective cyclooxygenase 2-inhibitor, it used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an antirheumatic drug and a cyclooxygenase 2 inhibitor. It is a sulfonamide and a member of isoxazoles.

CAS Number	181695-72-7
PubChem CID	119607
IUPAC Name	4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
Molecular Formula	C16H14N2O3S
Molecular Weight	314.4
XLogP	2.6
Topological Polar Surface Area	94.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	22
Formal Charge	0
Complexity	462

SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N

InChI

InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)

InChIKey

LNPDTQAFDNKSHK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 181695-72-7

CID: 119607

Formula: C16H14N2O3S

MW: 314.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	314.4
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	314.07251349
Monoisotopic Mass	314.07251349
Topological Polar Surface Area	94.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	462
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
FV28650-01	Valdecoxib

Valdecoxib

Chemical Information

Alternative Products

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