1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one

2.1.2 InChI

InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3

2.1.3 InChI Key

AXMZZGKKZDJGAZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCN1CC(=C(C1=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)S(=O)(=O)C

2.2 Other Identifiers

2.2.1 UNII

SGW6W5758V

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 395683-14-4

2. Bap-909

3. Chembl504535

4. Sgw6w5758v

5. 4-(4-(methylsulfonyl)phenyl)-1-propyl-3-(p-tolyl)-1h-pyrrol-2(5h)-one

6. 2h-pyrrol-2-one, 1,5-dihydro-3-(4-methylphenyl)-4-(4-(methylsulfonyl)phenyl)-1-propyl-

7. Imricoxib

8. Imrecoxib [who-dd]

9. Unii-sgw6w5758v

10. Schembl3034253

11. Bdbm50293282

12. 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2h-pyrrol-5-one

13. Db12354

14. Hy-114200

15. Cs-0079499

16. Q27289202

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃NO₃S
Molecular Weight	369.5 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	369.13986477 g/mol
Monoisotopic Mass	369.13986477 g/mol
Topological Polar Surface Area	62.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	645
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

Imrecoxib