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

C14H18F2N2O2S — CID 71931391

IUPAC2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C14H18F2N2O2S/c1-10-8-17-7-3-4-11(17)9-18(10)21(19,20)14-12(15)5-2-6-13(14)16/h2,5-6,10-11H,3-4,7-9H2,1H3
InChIKeyCIIOGAAYJPWCKF-UHFFFAOYSA-N
MW316.37 g/mol
LogP1.82
Rot. Bonds2

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

2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 71931391) has the molecular formula C14H18F2N2O2S and a molecular weight of 316.37 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID71931391
Molecular FormulaC14H18F2N2O2S
Molecular Weight316.37 g/mol
Exact Mass316.11
IUPAC Name2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C14H18F2N2O2S/c1-10-8-17-7-3-4-11(17)9-18(10)21(19,20)14-12(15)5-2-6-13(14)16/h2,5-6,10-11H,3-4,7-9H2,1H3
InChIKeyCIIOGAAYJPWCKF-UHFFFAOYSA-N
XLogP1.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 71931391) is 2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CC1CN2CCCC2CN1S(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is CIIOGAAYJPWCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2S/c1-10-8-17-7-3-4-11(17)9-18(10)21(19,20)14-12(15)5-2-6-13(14)16/h2,5-6,10-11H,3-4,7-9H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 316.37 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 71931391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).