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Also known as: 1192171-69-9, Vonafexor [inn], Eyp001, Xg6dg6a1un, Vonafexor(plx007,eyp-001), 4-chloro-5-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid

Molecular Formula

C₁₉H₁₅Cl₃N₂O₅S

Molecular Weight

489.8 g/mol

InChI Key

XLGQSYUNOIJBNR-UHFFFAOYSA-N

FDA UNII

XG6DG6A1UN

1 2D Structure

Vonafexor

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-5-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid

2.1.2 InChI

InChI=1S/C19H15Cl3N2O5S/c20-12-2-1-3-13(21)18(12)30(27,28)24-8-6-23(7-9-24)14-4-5-15-11(17(14)22)10-16(29-15)19(25)26/h1-5,10H,6-9H2,(H,25,26)

2.1.3 InChI Key

XLGQSYUNOIJBNR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1C2=C(C3=C(C=C2)OC(=C3)C(=O)O)Cl)S(=O)(=O)C4=C(C=CC=C4Cl)Cl

2.2 Other Identifiers

2.2.1 UNII

XG6DG6A1UN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1192171-69-9

2. Vonafexor [inn]

3. Eyp001

4. Xg6dg6a1un

5. Vonafexor(plx007,eyp-001)

6. 4-chloro-5-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic Acid

7. 2-benzofurancarboxylic Acid, 4-chloro-5-(4-((2,6-dichlorophenyl)sulfonyl)-1-piperazinyl)-

8. 4-chloro-5-(4-((2,6-dichlorophenyl)sulfonyl)piperazin-1-yl)benzofuran-2-carboxylic Acid

9. 2156704-25-3

10. Pxl007

11. Unii-xg6dg6a1un

12. Eyp-001

13. Vonafexor [who-dd]

14. Plx007

15. Schembl1893285

16. Bcp33693

17. Ex-a4037

18. Akos040759412

19. Eyp001;eyp 001;eyp-001

20. Ac-36482

21. Ms-29108

22. Hy-109197

23. Cs-0119143

24. F94108

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₅Cl₃N₂O₅S
Molecular Weight	489.8 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	99.4
Heavy Atom Count	30
Formal Charge	0
Complexity	733
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