2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C13H15Cl3N2O2S — CID 6466850

IUPAC2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN2CCCC2C1
InChIInChI=1S/C13H15Cl3N2O2S/c14-10-6-12(16)13(7-11(10)15)21(19,20)18-5-4-17-3-1-2-9(17)8-18/h6-7,9H,1-5,8H2
InChIKeyRAYHZJDAQXPXQL-UHFFFAOYSA-N
MW369.70 g/mol
LogP3.12
Rot. Bonds2

About 2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 6466850) has the molecular formula C13H15Cl3N2O2S and a molecular weight of 369.70 g/mol. Its IUPAC name is 2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID6466850
Molecular FormulaC13H15Cl3N2O2S
Molecular Weight369.70 g/mol
Exact Mass367.99
IUPAC Name2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN2CCCC2C1
InChIInChI=1S/C13H15Cl3N2O2S/c14-10-6-12(16)13(7-11(10)15)21(19,20)18-5-4-17-3-1-2-9(17)8-18/h6-7,9H,1-5,8H2
InChIKeyRAYHZJDAQXPXQL-UHFFFAOYSA-N
XLogP3.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.70
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 6466850) is 2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN2CCCC2C1.
What is the InChIKey of 2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is RAYHZJDAQXPXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3N2O2S/c14-10-6-12(16)13(7-11(10)15)21(19,20)18-5-4-17-3-1-2-9(17)8-18/h6-7,9H,1-5,8H2.
What are the key properties of 2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 369.70 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trichlorophenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 6466850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).