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

C13H16ClN3O3S — CID 82855367

IUPAC2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNc1ccc(Cl)c(S(=O)(=O)N2CCN3C(=O)CCC3C2)c1
InChIInChI=1S/C13H16ClN3O3S/c14-11-3-1-9(15)7-12(11)21(19,20)16-5-6-17-10(8-16)2-4-13(17)18/h1,3,7,10H,2,4-6,8,15H2
InChIKeyLUQWRHQZIJBOBL-UHFFFAOYSA-N
MW329.81 g/mol
LogP0.92
Rot. Bonds2

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

2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82855367) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82855367
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESNc1ccc(Cl)c(S(=O)(=O)N2CCN3C(=O)CCC3C2)c1
InChIInChI=1S/C13H16ClN3O3S/c14-11-3-1-9(15)7-12(11)21(19,20)16-5-6-17-10(8-16)2-4-13(17)18/h1,3,7,10H,2,4-6,8,15H2
InChIKeyLUQWRHQZIJBOBL-UHFFFAOYSA-N
XLogP0.92
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-5-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856347
2-(4-aminophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856422
2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856893
2-[(2-chloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855594
(3S)-1-(5-amino-2-chlorophenyl)sulfonylpyrrolidin-3-ol
CID 94895309
1-(5-amino-2-chlorophenyl)sulfonylpiperidin-4-amine
CID 164885281
4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61125223
2-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855437
2-(4-amino-3-methylphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856630
2-(3-amino-4-bromophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856631
2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855696
4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 28542859

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82855367) is 2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is Nc1ccc(Cl)c(S(=O)(=O)N2CCN3C(=O)CCC3C2)c1.
What is the InChIKey of 2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is LUQWRHQZIJBOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c14-11-3-1-9(15)7-12(11)21(19,20)16-5-6-17-10(8-16)2-4-13(17)18/h1,3,7,10H,2,4-6,8,15H2.
What are the key properties of 2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 329.81 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82855367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).