Valdecoxib impurity I

CAT: 0926-FA161770-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FA161770-01Size:10 mg

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CAS Number

1373038-59-5

Synonyms

3-[4-[4- (Aminosulfonyl) phenyl]-5-methyl-3-isoxazolyl]benzenesulfonamide

Smiles

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

Molecular Formula

C16H15N3O5S2

Molecular Weight

393.44 g/mol

Controlled

Chemical Information

3-(5-Methyl-4-(4-sulfamoylphenyl)isoxazol-3-yl)benzenesulfonamide

CAS Number	1373038-59-5
PubChem CID	56955674
IUPAC Name	3-[5-methyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl]benzenesulfonamide
Molecular Formula	C16H15N3O5S2
Molecular Weight	393.4
XLogP	1.2
Topological Polar Surface Area	163
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	692

SMILES

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

InChI

InChI=1S/C16H15N3O5S2/c1-10-15(11-5-7-13(8-6-11)25(17,20)21)16(19-24-10)12-3-2-4-14(9-12)26(18,22)23/h2-9H,1H3,(H2,17,20,21)(H2,18,22,23)

InChIKey

ZTJZYTUGYRMBJV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1373038-59-5

CID: 56955674

Formula: C16H15N3O5S2

MW: 393.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	393.4
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	393.04531293
Monoisotopic Mass	393.04531293
Topological Polar Surface Area	163 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	692
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