CAS 1869118-24-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C16H16N4O4S/c1-3-24-16(21)19-14-10-17-15-13(18-14)8-9-20(15)25(22,23)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,18,19,21)

2.1.3 InChI Key

NROPCWMCOWTXAZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)NC1=CN=C2C(=N1)C=CN2S(=O)(=O)C3=CC=C(C=C3)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1869118-24-0

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

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

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

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

6. Schembl18740449

7. Dtxsid501121094

8. Amy16525

9. Ac-31349

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

11. Ethyln-[5-(4-methylbenzenesulfonyl)-5h-pyrrolo[2,3-b]pyrazin-2-yl]carbamate

2.3 Create Date

2017-08-04

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₆N₄O₄S
Molecular Weight	360.4 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	360.08922618 g/mol
Monoisotopic Mass	360.08922618 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	571
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

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