ethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one

C14H18F3NO3S — CID 143985208

IUPACethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESCC.O=C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C12H12F3NO3S.C2H6/c13-12(14,15)9-1-3-11(4-2-9)20(18,19)16-7-5-10(17)6-8-16;1-2/h1-4H,5-8H2;1-2H3
InChIKeyPWHFGPVAYHKESA-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.09
Rot. Bonds2

About ethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one

ethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (PubChem CID 143985208) has the molecular formula C14H18F3NO3S and a molecular weight of 337.36 g/mol. Its IUPAC name is ethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.

Molecular Properties

Compound Nameethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
PubChem CID143985208
Molecular FormulaC14H18F3NO3S
Molecular Weight337.36 g/mol
Exact Mass337.10
IUPAC Nameethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESCC.O=C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C12H12F3NO3S.C2H6/c13-12(14,15)9-1-3-11(4-2-9)20(18,19)16-7-5-10(17)6-8-16;1-2/h1-4H,5-8H2;1-2H3
InChIKeyPWHFGPVAYHKESA-UHFFFAOYSA-N
XLogP3.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Piperidine, 1-(p-tolylsulfonyl)-
CID 78431
1-Tosylpiperidin-4-one
CID 560957
3-Methyl-1-[(4-methylphenyl)sulfonyl]piperidine
CID 2842402
2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
1-(4-Methyl benzene)-sulfonyl-cis-2,6-dimethylpiperidine
CID 27764355
4-Methyl-1-tosylpiperidine
CID 755367
1-(3-Fluorophenyl)sulfonylpiperidin-4-one
CID 24704246
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73052667
(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
CID 73052986
1-(4-Methylbenzenesulfonyl)-4-methylidenepiperidine
CID 4172044
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 52949594
N-methyl-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 57391692

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The IUPAC name of ethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (CID 143985208) is ethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.
What is the SMILES notation for ethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The canonical SMILES for ethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is CC.O=C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The InChIKey is PWHFGPVAYHKESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S.C2H6/c13-12(14,15)9-1-3-11(4-2-9)20(18,19)16-7-5-10(17)6-8-16;1-2/h1-4H,5-8H2;1-2H3.
What are the key properties of ethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
ethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one has a molecular weight of 337.36 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is sourced from PubChem (CID 143985208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).