3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C20H19F3N2O3S — CID 85457947

IUPAC3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1cccc(C=CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1
InChIInChI=1S/C20H19F3N2O3S/c1-14-3-2-4-15(13-14)5-8-18(26)24-9-11-25(12-10-24)29(27,28)17-7-6-16(21)19(22)20(17)23/h2-8,13H,9-12H2,1H3
InChIKeyWPOXEAVDLBGQGB-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.96
Rot. Bonds4

About 3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 85457947) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID85457947
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1cccc(C=CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1
InChIInChI=1S/C20H19F3N2O3S/c1-14-3-2-4-15(13-14)5-8-18(26)24-9-11-25(12-10-24)29(27,28)17-7-6-16(21)19(22)20(17)23/h2-8,13H,9-12H2,1H3
InChIKeyWPOXEAVDLBGQGB-UHFFFAOYSA-N
XLogP2.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-yl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 4780868
(E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6214197
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 6214204
(E)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 60592003
4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 16552672
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 6215578
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6214196
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
(E)-3-(4-chlorophenyl)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 27676791
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 26869931
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7958565
(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 26778338

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 85457947) is 3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is Cc1cccc(C=CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is WPOXEAVDLBGQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c1-14-3-2-4-15(13-14)5-8-18(26)24-9-11-25(12-10-24)29(27,28)17-7-6-16(21)19(22)20(17)23/h2-8,13H,9-12H2,1H3.
What are the key properties of 3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 424.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 85457947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).