1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone

C10H14F6N2O5S2 — CID 122435382

IUPAC1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O)CC1
InChIInChI=1S/C10H14F6N2O5S2/c1-7(19)17-3-5-18(6-4-17)25(22,23)10(15,16)8(11,12)9(13,14)24(2,20)21/h3-6H2,1-2H3
InChIKeyOWZUFCOJBSFJCS-UHFFFAOYSA-N
MW420.35 g/mol
LogP0.35
Rot. Bonds5

About 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone

1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 122435382) has the molecular formula C10H14F6N2O5S2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID122435382
Molecular FormulaC10H14F6N2O5S2
Molecular Weight420.35 g/mol
Exact Mass420.02
IUPAC Name1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O)CC1
InChIInChI=1S/C10H14F6N2O5S2/c1-7(19)17-3-5-18(6-4-17)25(22,23)10(15,16)8(11,12)9(13,14)24(2,20)21/h3-6H2,1-2H3
InChIKeyOWZUFCOJBSFJCS-UHFFFAOYSA-N
XLogP0.35
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 50.35
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-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone (CID 122435382) is 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone is CC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O)CC1.
What is the InChIKey of 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is OWZUFCOJBSFJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F6N2O5S2/c1-7(19)17-3-5-18(6-4-17)25(22,23)10(15,16)8(11,12)9(13,14)24(2,20)21/h3-6H2,1-2H3.
What are the key properties of 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone?
1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 420.35 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 122435382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).