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Parecoxib Sodium Impurity 51

CAT: 1299-RM-P186053-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P186053-01Size:10 mg
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CAS Number
1373038-56-2
Synonyms
3- (5-methyl-4-phenylisoxazol-3-yl) benzenesulfonamide
Molecular Formula
C16H14N2O3S
Molecular Weight
314.36
Target Alternative Name
Parecoxib
Product Name Synonym
3- (5-methyl-4-phenylisoxazol-3-yl) benzenesulfonamide

Chemical Information

3-(5-Methyl-4-phenylisoxazol-3-yl)benzenesulfonamide
CAS Number1373038-56-2
PubChem CID56955651
IUPAC Name3-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzenesulfonamide
Molecular FormulaC16H14N2O3S
Molecular Weight314.4
XLogP2.6
Topological Polar Surface Area94.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity470
SMILES
CC1=C(C(=NO1)C2=CC(=CC=C2)S(=O)(=O)N)C3=CC=CC=C3
InChI
InChI=1S/C16H14N2O3S/c1-11-15(12-6-3-2-4-7-12)16(18-21-11)13-8-5-9-14(10-13)22(17,19)20/h2-10H,1H3,(H2,17,19,20)
InChIKey
OIVOENPBZYPLRV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(5-Methyl-4-phenylisoxazol-3-yl)benzenesulfonamide
CAS: 1373038-56-2
CID: 56955651
Formula: C16H14N2O3S
MW: 314.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.4
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass314.07251349
Monoisotopic Mass314.07251349
Topological Polar Surface Area94.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity470
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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