1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone

C11H16F6N2O5S2 — CID 89032141

IUPAC1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C11H16F6N2O5S2/c1-3-25(21,22)10(14,15)9(12,13)11(16,17)26(23,24)19-6-4-18(5-7-19)8(2)20/h3-7H2,1-2H3
InChIKeyJHXICSAZZNCXSQ-UHFFFAOYSA-N
MW434.38 g/mol
LogP0.74
Rot. Bonds6

About 1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone

1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 89032141) has the molecular formula C11H16F6N2O5S2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID89032141
Molecular FormulaC11H16F6N2O5S2
Molecular Weight434.38 g/mol
Exact Mass434.04
IUPAC Name1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C11H16F6N2O5S2/c1-3-25(21,22)10(14,15)9(12,13)11(16,17)26(23,24)19-6-4-18(5-7-19)8(2)20/h3-7H2,1-2H3
InChIKeyJHXICSAZZNCXSQ-UHFFFAOYSA-N
XLogP0.74
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone (CID 89032141) is 1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone is CCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is JHXICSAZZNCXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6N2O5S2/c1-3-25(21,22)10(14,15)9(12,13)11(16,17)26(23,24)19-6-4-18(5-7-19)8(2)20/h3-7H2,1-2H3.
What are the key properties of 1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone?
1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 434.38 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 89032141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).