Iguratimod

Synopsis, Chemistry

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Also known as: 123663-49-0, N-(7-(methylsulfonamido)-4-oxo-6-phenoxy-4h-chromen-3-yl)formamide, Careram, Kolbet, T-614, Iguratimod [inn]

Molecular Formula

C₁₇H₁₄N₂O₆S

Molecular Weight

374.4 g/mol

InChI Key

ANMATWQYLIFGOK-UHFFFAOYSA-N

FDA UNII

4IHY34Y2NV

Iguratimod is under investigation in Rheumatoid Arthritis.

1 2D Structure

Iguratimod

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide

2.1.2 InChI

InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)

2.1.3 InChI Key

ANMATWQYLIFGOK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)NC1=C(C=C2C(=C1)OC=C(C2=O)NC=O)OC3=CC=CC=C3

2.2 Other Identifiers

2.2.1 UNII

4IHY34Y2NV

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-formylamino-7-methylsulfonylamino-6-phenoxy-4h-1-benzopyran-4-one

2. T 614

3. T-614

2.3.2 Depositor-Supplied Synonyms

1. 123663-49-0

2. N-(7-(methylsulfonamido)-4-oxo-6-phenoxy-4h-chromen-3-yl)formamide

3. Careram

4. Kolbet

5. T-614

6. Iguratimod [inn]

7. Iremod

8. 4ihy34y2nv

9. 3-formylamino-7-methylsulfonylamino-6-phenoxy-4h-1-benzopyran-4-one

10. Ncgc00181783-02

11. T614

12. N-[7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide

13. N-[7-methanesulfonamido-4-oxo-6-(phenoxy)chromen-3-yl]formamide

14. N-(7-((methylsulfonyl)amino)-4-oxo-6-phenoxy-4h-1-benzopyran-3-yl)formamide

15. Unii-4ihy34y2nv

16. Colvet

17. T 614

18. Iguratimod- Bio-x

19. Iguratimod [mi]

20. Iguratimod (jan/inn)

21. Iguratimod [jan]

22. Dsstox_cid_28897

23. Dsstox_rid_83165

24. Iguratimod [who-dd]

25. Dsstox_gsid_48971

26. Schembl26326

27. Gtpl9736

28. Chembl2107455

29. Dtxsid0048971

30. Iguratimod, >=98% (hplc)

31. Chebi:31689

32. Bcp04206

33. Tox21_113422

34. Bdbm50458537

35. Mfcd00882374

36. S5648

37. Akos015888743

38. Zinc100018451

39. Ccg-268349

40. Cs-0617

41. Db12233

42. Sb16814

43. Ncgc00181783-01

44. Ncgc00181783-03

45. As-12959

46. Bi164569

47. Hy-17009

48. A3484

49. Cas-123663-49-0

50. Ft-0654508

51. I0945

52. C71931

53. D01146

54. 663i490

55. A805134

56. Sr-01000945251

57. J-521483

58. Sr-01000945251-1

59. Q13575264

60. N-(3-formamido-4-oxo-6-phenoxy-4h-chromen-7-yl)methanesulfonamide

61. N-[7-(methanesulfonamido)-4-oxo-6-phenoxy-4h-chromen-3-yl]formamide

62. N-[7-(methanesulfonamido)-4-oxo-6-phenoxy-chromen-3-yl]formamide;iguratimod

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₄N₂O₆S
Molecular Weight	374.4 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	374.05725734 g/mol
Monoisotopic Mass	374.05725734 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	665
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