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

C13H14BrFN2O3S — CID 82855696

IUPAC2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(S(=O)(=O)c3ccc(F)cc3Br)CCN12
InChIInChI=1S/C13H14BrFN2O3S/c14-11-7-9(15)1-3-12(11)21(19,20)16-5-6-17-10(8-16)2-4-13(17)18/h1,3,7,10H,2,4-6,8H2
InChIKeyZEIDPHWAVHVGDB-UHFFFAOYSA-N
MW377.24 g/mol
LogP1.58
Rot. Bonds2

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

2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82855696) has the molecular formula C13H14BrFN2O3S and a molecular weight of 377.24 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82855696
Molecular FormulaC13H14BrFN2O3S
Molecular Weight377.24 g/mol
Exact Mass375.99
IUPAC Name2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(S(=O)(=O)c3ccc(F)cc3Br)CCN12
InChIInChI=1S/C13H14BrFN2O3S/c14-11-7-9(15)1-3-12(11)21(19,20)16-5-6-17-10(8-16)2-4-13(17)18/h1,3,7,10H,2,4-6,8H2
InChIKeyZEIDPHWAVHVGDB-UHFFFAOYSA-N
XLogP1.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82855696) is 2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C1CCC2CN(S(=O)(=O)c3ccc(F)cc3Br)CCN12.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is ZEIDPHWAVHVGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3S/c14-11-7-9(15)1-3-12(11)21(19,20)16-5-6-17-10(8-16)2-4-13(17)18/h1,3,7,10H,2,4-6,8H2.
What are the key properties of 2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 377.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82855696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).