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Parecoxib Sodium Impurity 36

CAT: 1299-RM-P186045-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P186045-01Size:10 mg
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CAS Number
2251048-58-3
Synonyms
4,4'- (5-methylisoxazole-3,4-diyl) dibenzenesulfonamide
Molecular Formula
C16H15N3O5S2
Molecular Weight
393.44
Target Alternative Name
Parecoxib
Product Name Synonym
4,4'- (5-methylisoxazole-3,4-diyl) dibenzenesulfonamide

Chemical Information

4,4'-(5-Methylisoxazole-3,4-diyl)dibenzenesulfonamide
CAS Number2251048-58-3
PubChem CID176480766
IUPAC Name4-[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
Complexity684
SMILES
CC1=C(C(=NO1)C2=CC=C(C=C2)S(=O)(=O)N)C3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C16H15N3O5S2/c1-10-15(11-2-6-13(7-3-11)25(17,20)21)16(19-24-10)12-4-8-14(9-5-12)26(18,22)23/h2-9H,1H3,(H2,17,20,21)(H2,18,22,23)
InChIKey
AFRFDMWWLFTGMQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,4'-(5-Methylisoxazole-3,4-diyl)dibenzenesulfonamide
CAS: 2251048-58-3
CID: 176480766
Formula: C16H15N3O5S2
MW: 393.4
Interactive 3D Structure
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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
Complexity684
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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