2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C12H14ClN3O3S — CID 82855594

IUPAC2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(S(=O)(=O)c3cccnc3Cl)CCN12
InChIInChI=1S/C12H14ClN3O3S/c13-12-10(2-1-5-14-12)20(18,19)15-6-7-16-9(8-15)3-4-11(16)17/h1-2,5,9H,3-4,6-8H2
InChIKeySHFMJRZKEYIKBW-UHFFFAOYSA-N
MW315.78 g/mol
LogP0.73
Rot. Bonds2

About 2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82855594) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82855594
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(S(=O)(=O)c3cccnc3Cl)CCN12
InChIInChI=1S/C12H14ClN3O3S/c13-12-10(2-1-5-14-12)20(18,19)15-6-7-16-9(8-15)3-4-11(16)17/h1-2,5,9H,3-4,6-8H2
InChIKeySHFMJRZKEYIKBW-UHFFFAOYSA-N
XLogP0.73
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82855594) is 2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C1CCC2CN(S(=O)(=O)c3cccnc3Cl)CCN12.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is SHFMJRZKEYIKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c13-12-10(2-1-5-14-12)20(18,19)15-6-7-16-9(8-15)3-4-11(16)17/h1-2,5,9H,3-4,6-8H2.
What are the key properties of 2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 315.78 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82855594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).