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Also known as: 932372-01-5, Asapiprant [inn], Bge-175, B2lw71crgl, S-555739, Bge175

Molecular Formula

C₂₄H₂₇N₃O₇S

Molecular Weight

501.6 g/mol

InChI Key

ZMZNWNTZRWXTJU-UHFFFAOYSA-N

FDA UNII

B2LW71CRGL

1 2D Structure

Asapiprant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-(1,3-oxazol-2-yl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid

2.1.2 InChI

InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29)

2.1.3 InChI Key

ZMZNWNTZRWXTJU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)C4=NC=CO4)OCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

B2LW71CRGL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(2-(oxazol-2-yl)-5-(4-(4-((propan-2-yl)oxy)benzenesulfonyl(piperazin-1-yl)phenoxy)acetic Acid

2. Bge 175

3. Bge-175

4. S-555739

2.3.2 Depositor-Supplied Synonyms

1. 932372-01-5

2. Asapiprant [inn]

3. Bge-175

4. B2lw71crgl

5. S-555739

6. Bge175

7. 2-(5-(4-((4-isopropoxyphenyl)sulfonyl)piperazin-1-yl)-2-(oxazol-2-yl)phenoxy)acetic Acid

8. 2-(2-(oxazol-2-yl)-5-(4-(4-((propan-2-yl)oxy)benzenesulfonyl(piperazin-1-yl)phenoxy)acetic Acid

9. Acetic Acid, 2-(5-(4-((4-(1-methylethoxy)phenyl)sulfonyl)-1-piperazinyl)-2-(2-oxazolyl)phenoxy)-

10. Unii-b2lw71crgl

11. Bge175 [who-dd]

12. Schembl1106973

13. Chembl3545043

14. Gtpl11951

15. Bcp30346

16. Ex-a2993

17. Zb1516

18. Akos037515672

19. Cs-8174

20. Sb19848

21. Example Ii-74 [us8153793b2]

22. 2-[2-(1,3-oxazol-2-yl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic Acid

23. Ac-36280

24. Bs-17884

25. Hy-16763

26. A16983

27. D80655

28. S-555739; Cs-2811

29. Q27274281

30. S-555739; S 555739; S555739

2.4 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₇N₃O₇S
Molecular Weight	501.6 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	501.15697138 g/mol
Monoisotopic Mass	501.15697138 g/mol
Topological Polar Surface Area	131 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	789
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