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Also known as: 477775-14-7, Compound 21, At2 agonist c21, Buloxibutid, At2 receptor agonist c21, M 24

Molecular Formula

C₂₃H₂₉N₃O₄S₂

Molecular Weight

475.6 g/mol

InChI Key

XTEOJPUYZWEXFI-UHFFFAOYSA-N

FDA UNII

RC2V4W0EYC

1 2D Structure

Buloxibutid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

butyl N-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

2.1.2 InChI

InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)

2.1.3 InChI Key

XTEOJPUYZWEXFI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C=CN=C3

2.2 Other Identifiers

2.2.1 UNII

RC2V4W0EYC

2.3 Synonyms

2.3.1 MeSH Synonyms

1. C-21

2. C-21 Sodium

3. C21

4. C21 Sodium

5. Compound 21

6. Compound 21 Sodium

2.3.2 Depositor-Supplied Synonyms

1. 477775-14-7

2. Compound 21

3. At2 Agonist C21

4. Buloxibutid

5. At2 Receptor Agonist C21

6. M 24

7. C-21

8. Rc2v4w0eyc

9. Chembl189568

10. T2 Agonist Compound 21

11. Compound 21 [pmid: 22802221]

12. M-24

13. Butyl N-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

14. Butyl 3-(4-((1h-imidazol-1-yl)methyl)phenyl)-5-isobutylthiophen-2-ylsulfonylcarbamate

15. Butyl ((3-(4-((1h-imidazol-1-yl)methyl)phenyl)-5-isobutylthiophen-2-yl)sulfonyl)carbamate

16. N-[[3-[4-(1h-imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)-2-thienyl]sulfonyl]carbamic Acid Butyl Ester

17. Butyl [3-[4-[(1h-imidazol-1-yl)methyl]phenyl]-5-isobutylthiophen-2-yl]sulfonylcarbamate

18. Carbamic Acid, ((3-(4-(1h-imidazol-1-ylmethyl)phenyl)-5-(2-methylpropyl)-2-thienyl)sulfonyl)-, Butyl Ester

19. Carbamic Acid, [[3-[4-(1h-imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)-2-thienyl]sulfonyl]-, Butyl Ester

20. Buloxibutid [inn]

21. 3-[4-(1h-imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-[(n-butyloxylcarbamate)-sulphonamide] Sodium Salt

22. Unii-rc2v4w0eyc

23. Schembl557591

24. Gtpl6918

25. C 21 [who-dd]

26. Xteojpuyzwexfi-uhfffaoysa-n

27. Bcp30872

28. Cua77514

29. Bdbm50156173

30. Akos030231077

31. At18254

32. Sb18730

33. Ncgc00386668-01

34. M024/c21

35. Ms-28827

36. Ds-017243

37. Hy-100113

38. Cs-0018094

39. M-024

40. M 24;m-24;m24;c-21

41. Q27076423

42. N-butyloxycarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthiophene-2-sulfonamide

43. (1-((2''-(1h-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-chloro-1h-imidazol-5-yl)methanol

44. Butyl [3-{4-[(1h-imidazol-1-yl)methyl]phenyl}-5-(2-methylpropyl)thiophene-2-sulfonyl]carbamate

45. Butyl N-{3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-ylsulfonyl}carbamate

46. Carbamic Acid, [[3-[4-(1h-imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)-2-thienyl]sulfon Yl]-, Butyl Ester

47. Carbamic Acid,[[3-[4-(1h-imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)-2-thienyl]sulfonyl]-, Butyl Ester

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₉N₃O₄S₂
Molecular Weight	475.6 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	127
Heavy Atom Count	32
Formal Charge	0
Complexity	690
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

Anti-Inflammatory Agents

Substances that reduce or suppress INFLAMMATION. (See all compounds classified as Anti-Inflammatory Agents.)

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