1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C22H34N4O3S — CID 124726657

IUPAC1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC[C@H]1CN2CCC[C@H]2CN1C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H34N4O3S/c1-3-19-15-24-10-4-5-20(24)16-26(19)22(27)17-23-11-13-25(14-12-23)30(28,29)21-8-6-18(2)7-9-21/h6-9,19-20H,3-5,10-17H2,1-2H3/t19-,20-/m0/s1
InChIKeyCIFQGUKLIULJCB-PMACEKPBSA-N
MW434.61 g/mol
LogP1.39
Rot. Bonds5

About 1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 124726657) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is 1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID124726657
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC Name1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC[C@H]1CN2CCC[C@H]2CN1C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H34N4O3S/c1-3-19-15-24-10-4-5-20(24)16-26(19)22(27)17-23-11-13-25(14-12-23)30(28,29)21-8-6-18(2)7-9-21/h6-9,19-20H,3-5,10-17H2,1-2H3/t19-,20-/m0/s1
InChIKeyCIFQGUKLIULJCB-PMACEKPBSA-N
XLogP1.39
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

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2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
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N-(4-ethylcyclohexyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 112822855
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 124726657) is 1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is CC[C@H]1CN2CCC[C@H]2CN1C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is CIFQGUKLIULJCB-PMACEKPBSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-3-19-15-24-10-4-5-20(24)16-26(19)22(27)17-23-11-13-25(14-12-23)30(28,29)21-8-6-18(2)7-9-21/h6-9,19-20H,3-5,10-17H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of 1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 434.61 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 124726657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).