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Parecoxib Sodium Impurity 57

CAT: 1299-RM-P186059-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P186059-01Size:10 mg
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CAS Number
2455497-80-8
Synonyms
3- (5-methyl-3- (4-sulfamoylphenyl) isoxazol-4-yl) benzenesulfonamide
Molecular Formula
C16H15N3O5S2
Molecular Weight
393.44
Target Alternative Name
Parecoxib
Product Name Synonym
3- (5-methyl-3- (4-sulfamoylphenyl) isoxazol-4-yl) benzenesulfonamide

Chemical Information

Parecoxib Sodium Impurity 57
CAS Number2455497-80-8
PubChem CID152288267
IUPAC Name3-[5-methyl-3-(4-sulfamoylphenyl)-1,2-oxazol-4-yl]benzenesulfonamide
Molecular FormulaC16H15N3O5S2
Molecular Weight393.4
XLogP1.2
Topological Polar Surface Area163
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity692
SMILES
CC1=C(C(=NO1)C2=CC=C(C=C2)S(=O)(=O)N)C3=CC(=CC=C3)S(=O)(=O)N
InChI
InChI=1S/C16H15N3O5S2/c1-10-15(12-3-2-4-14(9-12)26(18,22)23)16(19-24-10)11-5-7-13(8-6-11)25(17,20)21/h2-9H,1H3,(H2,17,20,21)(H2,18,22,23)
InChIKey
WMUFWHDATOIFRS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Parecoxib Sodium Impurity 57
CAS: 2455497-80-8
CID: 152288267
Formula: C16H15N3O5S2
MW: 393.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.4
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass393.04531293
Monoisotopic Mass393.04531293
Topological Polar Surface Area163 Ų
Heavy Atom Count26
Formal Charge0
Complexity692
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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