N-Tosyl-5-bromo-4,7-diazaindole

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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

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 Formula	C₁₃H₁₀BrN₃O₂S
Molecular Weight	352.21 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	350.96771 g/mol
Monoisotopic Mass	350.96771 g/mol
Topological Polar Surface Area	73.2 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	445
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