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Also known as: 1201186-54-0, N-tosyl-5-bromo-4,7-diazaindole, 2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine, Mfcd12964053, 2-bromo-5-(p-tolylsulfonyl)-5h-pyrrolo[2,3-b]pyrazine, 5h-pyrrolo[2,3-b]pyrazine, 2-bromo-5-[(4-methylphenyl)sulfonyl]-
Molecular Formula
C13H10BrN3O2S
Molecular Weight
352.21  g/mol
InChI Key
UMZKBENCNNDLRF-UHFFFAOYSA-N

CAS 1201186-54-0
1 2D Structure

CAS 1201186-54-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine
2.1.2 InChI
InChI=1S/C13H10BrN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-13(17)15-8-12(14)16-11/h2-8H,1H3
2.1.3 InChI Key
UMZKBENCNNDLRF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=NC(=CN=C32)Br
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1201186-54-0

2. N-tosyl-5-bromo-4,7-diazaindole

3. 2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine

4. Mfcd12964053

5. 2-bromo-5-(p-tolylsulfonyl)-5h-pyrrolo[2,3-b]pyrazine

6. 5h-pyrrolo[2,3-b]pyrazine, 2-bromo-5-[(4-methylphenyl)sulfonyl]-

7. Schembl1536030

8. Dtxsid40680926

9. 2-bromo-5-(4-methylbenzenesulfonyl)-5h-pyrrolo[2,3-b]pyrazine

10. Amy13923

11. Bcp30870

12. Zinc40448943

13. Akos015919870

14. Cs-w009203

15. Ds-0650

16. Ac-31350

17. Da-26771

18. Sy046042

19. Ft-0712655

20. A857696

21. 2-bromo-5-(toluene-4-sulfonyl)-5h-pyrrolo[2,3-b]pyrazine

22. 2-bromo-5-(4-methylbenzene-1-sulfonyl)-5h-pyrrolo[2,3-b]pyrazine

23. 2-bromo-5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazine

2.3 Create Date
2011-06-21
3 Chemical and Physical Properties
Molecular Weight 352.21 g/mol
Molecular Formula C13H10BrN3O2S
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass350.96771 g/mol
Monoisotopic Mass350.96771 g/mol
Topological Polar Surface Area73.2 Ų
Heavy Atom Count20
Formal Charge0
Complexity445
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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