Sivelestat Sodium Hydrate

Synopsis, Chemistry

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Also known as: Sivelestat sodium tetrahydrate, 201677-61-4, Sivelestat sodium hydrate, Elaspol, Ono-5046.na, Ly544349 sodium hydrate

Molecular Formula

C₂₀H₂₉N₂NaO₁₁S

Molecular Weight

528.5 g/mol

InChI Key

PLHREJBSQUSUCW-UHFFFAOYSA-M

FDA UNII

737RR8Y409

1 2D Structure

Sivelestat Sodium Hydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate

2.1.2 InChI

InChI=1S/C20H22N2O7S.Na.4H2O/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;;;;;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);;4*1H2/q;+1;;;;/p-1

2.1.3 InChI Key

PLHREJBSQUSUCW-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)[O-].O.O.O.O.[Na+]

2.2 Other Identifiers

2.2.1 UNII

737RR8Y409

2.3 Synonyms

2.3.1 MeSH Synonyms

1. N-(2-(4-(2,2-dimethylpropionyloxy)phenylsulfonylamino)benzoyl)aminoacetic Acid

2. Ono 5046

3. Ono-5046

4. Ono-ei-600

5. Sivelestat

2.3.2 Depositor-Supplied Synonyms

1. Sivelestat Sodium Tetrahydrate

2. 201677-61-4

3. Sivelestat Sodium Hydrate

4. Elaspol

5. Ono-5046.na

6. Ly544349 Sodium Hydrate

7. Sivelestat (sodium Tetrahydrate)

8. Sivelestat Sodium [usan]

9. Ei-546

10. Ono 5046

11. Sivelestat Sodium (usan)

12. Ono-5046 Sodium Hydrate

13. Sivelestat Sodium Salt Tetrahydrate

14. Ly-544349 Sodium Hydrate

15. 737rr8y409

16. Sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate

17. Dsstox_cid_26727

18. Dsstox_rid_81857

19. Dsstox_gsid_46727

20. Glycine, N-(2-(((4-(2,2-dimethyl-1-oxopropoxy)phenyl)sulfonyl)amino)benzoyl)-, Monosodium Salt, Tetrahydrate

21. Sodium ((2-(((4-((2,2-dimethylpropanoyl)oxy)phenyl)sulfonyl)amino)benzoyl)amino)acetate Tetrahydrate

22. Ono5046-na;sodium Sivelestat;ei546 Sodium;ly544349 Sodium

23. Sodium Sivelestat

24. Sodium 2-(2-(4-(pivaloyloxy)phenylsulfonamido)benzamido)acetate Tetrahydrate

25. Ei546 Sodium Tetrahydrate;ly544349 Sodium Tetrahydrate;ono5046 Sodium Tetrahydrate

26. Sodium,2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate,tetrahydrate

27. Elaspol (tn)

28. Ei546 Sodium

29. Cas-201677-61-4

30. Ly544349 Sodium

31. Ncgc00167577-01

32. Ono5046-na

33. Unii-737rr8y409

34. Sivelestatsodiumhydrate

35. Elaspol Sodium Salt Tetrahydrate

36. Chembl3182314

37. Dtxsid0046727

38. Chebi:32133

39. Sivelestat (sodium Salt Hydrate)

40. Sivelestat Sodium [mart.]

41. Sivelestat Sodium Hydrate (jp17)

42. Sivelestat Sodium [who-dd]

43. Act02667

44. Bcp09535

45. Tox21_112570

46. Hy-17443b

47. S4666

48. Akos015901086

49. Akos015963357

50. Tox21_112570_1

51. Ac-1291

52. Ccg-269903

53. Cs-3380

54. Sivelestat Sodium Hydrate [jan]

55. Sivelestat Sodium For Injection (jp17)

56. Ncgc00263570-01

57. Ft-0748809

58. D01918

59. Sivelestat Sodium Salt Tetrahydrate [mi]

60. A909240

61. J-013081

62. Q27266149

63. Sodium ((2-(((4-((2,2-dimethylpropanoyl)oxy)phenyl)sulfonyl)amino)benzoyl)amino)acetate Tetrahydrate

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₉N₂NaO₁₁S
Molecular Weight	528.5 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	9
Exact Mass	528.13897520 g/mol
Monoisotopic Mass	528.13897520 g/mol
Topological Polar Surface Area	154 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	738
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	6