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

C15H22N2O4S — CID 6466395

IUPAC2-(2,5-dimethoxyphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN3CCCC3C2)c1
InChIInChI=1S/C15H22N2O4S/c1-20-13-5-6-14(21-2)15(10-13)22(18,19)17-9-8-16-7-3-4-12(16)11-17/h5-6,10,12H,3-4,7-9,11H2,1-2H3
InChIKeyPJOZXWARRPIHPM-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.17
Rot. Bonds4

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

2-(2,5-dimethoxyphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 6466395) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID6466395
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name2-(2,5-dimethoxyphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN3CCCC3C2)c1
InChIInChI=1S/C15H22N2O4S/c1-20-13-5-6-14(21-2)15(10-13)22(18,19)17-9-8-16-7-3-4-12(16)11-17/h5-6,10,12H,3-4,7-9,11H2,1-2H3
InChIKeyPJOZXWARRPIHPM-UHFFFAOYSA-N
XLogP1.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(2,5-dimethoxyphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 6466395) is 2-(2,5-dimethoxyphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc(OC)c(S(=O)(=O)N2CCN3CCCC3C2)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is PJOZXWARRPIHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-20-13-5-6-14(21-2)15(10-13)22(18,19)17-9-8-16-7-3-4-12(16)11-17/h5-6,10,12H,3-4,7-9,11H2,1-2H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(2,5-dimethoxyphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 326.42 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 6466395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).