1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one

C9H15F3N2O3S — CID 46199858

IUPAC1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one
SMILESCCS(=O)(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O3S/c1-2-18(16,17)14-5-3-13(4-6-14)8(15)7-9(10,11)12/h2-7H2,1H3
InChIKeyHMHCLJLLEDSIBY-UHFFFAOYSA-N
MW288.29 g/mol
LogP0.43
Rot. Bonds3

About 1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one

1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one (PubChem CID 46199858) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one
PubChem CID46199858
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one
SMILESCCS(=O)(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O3S/c1-2-18(16,17)14-5-3-13(4-6-14)8(15)7-9(10,11)12/h2-7H2,1H3
InChIKeyHMHCLJLLEDSIBY-UHFFFAOYSA-N
XLogP0.43
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one (CID 46199858) is 1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one is CCS(=O)(=O)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one?
The InChIKey is HMHCLJLLEDSIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3S/c1-2-18(16,17)14-5-3-13(4-6-14)8(15)7-9(10,11)12/h2-7H2,1H3.
What are the key properties of 1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one?
1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one has a molecular weight of 288.29 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 46199858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).