2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C12H13Cl2N3O3S — CID 82856893

IUPAC2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(S(=O)(=O)c3cnc(Cl)c(Cl)c3)CCN12
InChIInChI=1S/C12H13Cl2N3O3S/c13-10-5-9(6-15-12(10)14)21(19,20)16-3-4-17-8(7-16)1-2-11(17)18/h5-6,8H,1-4,7H2
InChIKeyYWSCZECSGRNUQZ-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.38
Rot. Bonds2

About 2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82856893) has the molecular formula C12H13Cl2N3O3S and a molecular weight of 350.23 g/mol. Its IUPAC name is 2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82856893
Molecular FormulaC12H13Cl2N3O3S
Molecular Weight350.23 g/mol
Exact Mass349.01
IUPAC Name2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(S(=O)(=O)c3cnc(Cl)c(Cl)c3)CCN12
InChIInChI=1S/C12H13Cl2N3O3S/c13-10-5-9(6-15-12(10)14)21(19,20)16-3-4-17-8(7-16)1-2-11(17)18/h5-6,8H,1-4,7H2
InChIKeyYWSCZECSGRNUQZ-UHFFFAOYSA-N
XLogP1.38
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.38
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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Related Compounds

2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855367
2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855594
(3R)-1-[(5,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-ol
CID 103834699
2,3-dichloro-5-(3-methylpyrrolidin-1-yl)sulfonylpyridine
CID 64608977
5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile
CID 115870405
2-(4-aminophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856422
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane
CID 4730925
2-(2-amino-5-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856347
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]-N,N-dimethylpiperidin-4-amine
CID 64606820
2-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855437
2-(3-amino-4-bromophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856631
2-(4-amino-3-methylphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856630

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82856893) is 2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C1CCC2CN(S(=O)(=O)c3cnc(Cl)c(Cl)c3)CCN12.
What is the InChIKey of 2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is YWSCZECSGRNUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O3S/c13-10-5-9(6-15-12(10)14)21(19,20)16-3-4-17-8(7-16)1-2-11(17)18/h5-6,8H,1-4,7H2.
What are the key properties of 2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 350.23 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82856893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).