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Chemistry

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Also known as: 301692-76-2, Cg100649, 4-(3-(3-fluorophenyl)-5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)benzenesulfonamide, Cg-100649, Ij34d6ypao, Cg 100649

Molecular Formula

C₁₈H₁₆FNO₄S

Molecular Weight

361.4 g/mol

InChI Key

IJWPAFMIFNSIGD-UHFFFAOYSA-N

FDA UNII

IJ34D6YPAO

Polmacoxib has been used in trials studying the treatment of Osteoarthritis, Osteoarthritis, Hip, Osteoarthritis, Knee, Localized Primary Osteoarthritis of Hip, and Localized Primary Osteoarthritis of Knee.

1 2D Structure

Polmacoxib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide

2.1.2 InChI

InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)

2.1.3 InChI Key

IJWPAFMIFNSIGD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(C(=O)C(=C(O1)C2=CC=C(C=C2)S(=O)(=O)N)C3=CC(=CC=C3)F)C

2.2 Other Identifiers

2.2.1 UNII

IJ34D6YPAO

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cg100649

2.3.2 Depositor-Supplied Synonyms

1. 301692-76-2

2. Cg100649

3. 4-(3-(3-fluorophenyl)-5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)benzenesulfonamide

4. Cg-100649

5. Ij34d6ypao

6. Cg 100649

7. 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide

8. 4-(3-(3-fluorophenyl)-5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)-benzenesulfonamide

9. 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide

10. Benzenesulfonamide, 4-(3-(3-fluorophenyl)-4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-

11. Polmacoxib [usan:inn]

12. Unii-ij34d6ypao

13. Polmacoxib [usan]

14. Acelex (s. Korea)

15. Polmacoxibcg100649

16. Polmacoxib [inn]

17. Polmacoxib (usan/inn)

18. Polmacoxib [who-dd]

19. Chembl166863

20. Gtpl8316

21. Schembl3233093

22. Ex-a601

23. Dtxsid901029389

24. Zinc589683

25. Bcp15550

26. Bdbm50474760

27. Akos025149767

28. Db12399

29. Sb17177

30. Da-42861

31. Hy-16726

32. Cs-0012326

33. Ft-0700281

34. D10656

35. A857030

36. J-690277

37. Q19598695

38. Cg100649; Cg-100649; Cg 100649

39. 2-(4-tert-butylphenyl)-1h-benzimidazole, 2-[4-(1,1-dimethylethyl)phenyl]-1h-benzimidazole

40. 5-{4-(aminosulfonyl)phenyl}-2,2-dimethyl-4-(3-fluorophenyl)-3(2h)-furanone

41. 1427301-99-2

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₆FNO₄S
Molecular Weight	361.4 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	361.07840733 g/mol
Monoisotopic Mass	361.07840733 g/mol
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	672
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