(E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one

C18H17F3N2O5S — CID 26680823

IUPAC(E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H17F3N2O5S/c19-18(20,21)28-15-3-6-16(7-4-15)29(25,26)23-11-9-22(10-12-23)17(24)8-5-14-2-1-13-27-14/h1-8,13H,9-12H2/b8-5+
InChIKeyZBOYBJCGYQAZFM-VMPITWQZSA-N
MW430.40 g/mol
LogP2.72
Rot. Bonds5

About (E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 26680823) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID26680823
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Name(E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H17F3N2O5S/c19-18(20,21)28-15-3-6-16(7-4-15)29(25,26)23-11-9-22(10-12-23)17(24)8-5-14-2-1-13-27-14/h1-8,13H,9-12H2/b8-5+
InChIKeyZBOYBJCGYQAZFM-VMPITWQZSA-N
XLogP2.72
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 4820387
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215537
3-(furan-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78288616
(E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17485902
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 4805717
3-(furan-2-yl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 4780868
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 71796797
furan-3-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24531914
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215258
2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 6215093
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 7998231

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 26680823) is (E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZBOYBJCGYQAZFM-VMPITWQZSA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c19-18(20,21)28-15-3-6-16(7-4-15)29(25,26)23-11-9-22(10-12-23)17(24)8-5-14-2-1-13-27-14/h1-8,13H,9-12H2/b8-5+.
What are the key properties of (E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 430.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26680823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).