(E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C19H18F2N2O3S — CID 6214197

IUPAC(E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H18F2N2O3S/c20-16-5-3-4-15(14-16)8-9-19(24)22-10-12-23(13-11-22)27(25,26)18-7-2-1-6-17(18)21/h1-9,14H,10-13H2/b9-8+
InChIKeyJOILCZBWFJYXFB-CMDGGOBGSA-N
MW392.43 g/mol
LogP2.51
Rot. Bonds4

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

(E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 6214197) has the molecular formula C19H18F2N2O3S and a molecular weight of 392.43 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID6214197
Molecular FormulaC19H18F2N2O3S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H18F2N2O3S/c20-16-5-3-4-15(14-16)8-9-19(24)22-10-12-23(13-11-22)27(25,26)18-7-2-1-6-17(18)21/h1-9,14H,10-13H2/b9-8+
InChIKeyJOILCZBWFJYXFB-CMDGGOBGSA-N
XLogP2.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6214196
(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-(4-methylphenyl)prop-2-en-1-one
CID 6214204
(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 26778338
(E)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 60592003
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8925260
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7958565
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
(E)-3-(4-chlorophenyl)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 27676791
3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 85457947
(Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 97353958
ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
CID 2676093

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 6214197) is (E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is JOILCZBWFJYXFB-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18F2N2O3S/c20-16-5-3-4-15(14-16)8-9-19(24)22-10-12-23(13-11-22)27(25,26)18-7-2-1-6-17(18)21/h1-9,14H,10-13H2/b9-8+.
What are the key properties of (E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 392.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 6214197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).