CAS 1201187-44-1

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Also known as: 1201187-44-1, Tert-butyl n-[5-(4-methylbenzenesulfonyl)-5h-pyrrolo[2,3-b]pyrazin-2-yl]carbamate, 2-(boc-amino)-5-tosyl-5h-pyrrolo[2,3-b]pyrazine, Tert-butyl n-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate, Carbamic acid, n-[5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazin-2-yl]-, 1,1-dimethylethyl ester, Schembl1536091

Molecular Formula

C₁₈H₂₀N₄O₄S

Molecular Weight

388.4 g/mol

InChI Key

NTMJGYRFMXFNIC-UHFFFAOYSA-N

1 2D Structure

CAS 1201187-44-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate

2.1.2 InChI

InChI=1S/C18H20N4O4S/c1-12-5-7-13(8-6-12)27(24,25)22-10-9-14-16(22)19-11-15(20-14)21-17(23)26-18(2,3)4/h5-11H,1-4H3,(H,20,21,23)

2.1.3 InChI Key

NTMJGYRFMXFNIC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=NC(=CN=C32)NC(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1201187-44-1

2. Tert-butyl N-[5-(4-methylbenzenesulfonyl)-5h-pyrrolo[2,3-b]pyrazin-2-yl]carbamate

3. 2-(boc-amino)-5-tosyl-5h-pyrrolo[2,3-b]pyrazine

4. Tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate

5. Carbamic Acid, N-[5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazin-2-yl]-, 1,1-dimethylethyl Ester

6. Schembl1536091

7. Amy3324

8. Bcp20473

9. Mfcd28129728

10. Zinc88346974

11. Tert-butyl (5-(p-toluenesulfonyl)-5h-pyrrolo[2,3-b]pyrazin-2-yl)carbamate

12. Sb18104

13. Ac-31351

14. As-52761

15. Da-47356

16. Cs-0047956

17. Ft-0725038

18. P15592

19. Tert-buty 5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-ylcarbamate

20. Tert-butyl 5-tosyl-5h-pyrrolo[3,2-b]pyrazin-2-ylcarbamate

21. Tert-butyl (5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)carbamate

22. Tert-butyl(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)carbamate

23. 2-(boc-amino)-5-(4-methylbenzenesulfonyl)-5h-pyrrolo[2,3-b]pyrazine

24. N-[5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazin-2-yl]carbamic Acid 1,1-dimethylethyl Ester

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₀N₄O₄S
Molecular Weight	388.4 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	388.12052631 g/mol
Monoisotopic Mass	388.12052631 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	635
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