(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one

C18H16F3N3O6S — CID 17482853

IUPAC(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H16F3N3O6S/c19-18(20,21)13-2-1-3-15(12-13)31(28,29)23-10-8-22(9-11-23)16(25)6-4-14-5-7-17(30-14)24(26)27/h1-7,12H,8-11H2/b6-4+
InChIKeyGIUJHLGBIZHSRR-GQCTYLIASA-N
MW459.40 g/mol
LogP2.75
Rot. Bonds5

About (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 17482853) has the molecular formula C18H16F3N3O6S and a molecular weight of 459.40 g/mol. Its IUPAC name is (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID17482853
Molecular FormulaC18H16F3N3O6S
Molecular Weight459.40 g/mol
Exact Mass459.07
IUPAC Name(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H16F3N3O6S/c19-18(20,21)13-2-1-3-15(12-13)31(28,29)23-10-8-22(9-11-23)16(25)6-4-14-5-7-17(30-14)24(26)27/h1-7,12H,8-11H2/b6-4+
InChIKeyGIUJHLGBIZHSRR-GQCTYLIASA-N
XLogP2.75
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 4799546
[(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 51950856
(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 70591698
(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5356520
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 4805717
(E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 2471355
(E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 55704218
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215537
(E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 33263503
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 17482853) is (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])o1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is GIUJHLGBIZHSRR-GQCTYLIASA-N. The full InChI is InChI=1S/C18H16F3N3O6S/c19-18(20,21)13-2-1-3-15(12-13)31(28,29)23-10-8-22(9-11-23)16(25)6-4-14-5-7-17(30-14)24(26)27/h1-7,12H,8-11H2/b6-4+.
What are the key properties of (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 459.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 17482853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).