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

C19H18F2N2O3S — CID 2678641

IUPAC(E)-3-(4-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H18F2N2O3S/c20-16-7-4-15(5-8-16)6-9-19(24)22-10-12-23(13-11-22)27(25,26)18-3-1-2-17(21)14-18/h1-9,14H,10-13H2/b9-6+
InChIKeyAPGBRUIDDPGRHH-RMKNXTFCSA-N
MW392.43 g/mol
LogP2.51
Rot. Bonds4

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

(E)-3-(4-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 2678641) has the molecular formula C19H18F2N2O3S and a molecular weight of 392.43 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID2678641
Molecular FormulaC19H18F2N2O3S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(E)-3-(4-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H18F2N2O3S/c20-16-7-4-15(5-8-16)6-9-19(24)22-10-12-23(13-11-22)27(25,26)18-3-1-2-17(21)14-18/h1-9,14H,10-13H2/b9-6+
InChIKeyAPGBRUIDDPGRHH-RMKNXTFCSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 2678641) is (E)-3-(4-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is APGBRUIDDPGRHH-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H18F2N2O3S/c20-16-7-4-15(5-8-16)6-9-19(24)22-10-12-23(13-11-22)27(25,26)18-3-1-2-17(21)14-18/h1-9,14H,10-13H2/b9-6+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[4-(3-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-(4-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 2678641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).