UAIKDILVTTVJDN-UHFFFAOYSA-N

1 2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide

2.1.2 InChI

InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-12-8-7-11-15(16)18-13(2)25-20-19(18)14-9-5-4-6-10-14/h4-12H,3H2,1-2H3,(H,21,22)

2.1.3 InChI Key

UAIKDILVTTVJDN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(=O)NS(=O)(=O)C1=CC=CC=C1C2=C(ON=C2C3=CC=CC=C3)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Dynastat

2. N-(((5-methyl-3-phenylisoxazol-4-yl)-phenyl)sulfonyl)propanamide

3. N-(((5-methyl-3-phenylisoxazol-4-yl)-phenyl)sulfonyl)propanamine, Sodium Salt

4. N-(((me-p)-p)s)p

5. Parecoxib

6. Parecoxib Sodium

2.2.2 Depositor-Supplied Synonyms

1. Schembl4537894

2. N-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₈N₂O₄S
Molecular Weight	370.4 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	370.09872823 g/mol
Monoisotopic Mass	370.09872823 g/mol
Topological Polar Surface Area	97.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	583
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Cyclooxygenase 2 Inhibitors

A subclass of cyclooxygenase inhibitors with specificity for CYCLOOXYGENASE-2. (See all compounds classified as Cyclooxygenase 2 Inhibitors.)

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