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

C19H18ClFN2O3S — CID 26204807

IUPAC(E)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H18ClFN2O3S/c20-16-2-1-3-18(14-16)27(25,26)23-12-10-22(11-13-23)19(24)9-6-15-4-7-17(21)8-5-15/h1-9,14H,10-13H2/b9-6+
InChIKeyAVVCGMNDLJSEIR-RMKNXTFCSA-N
MW408.88 g/mol
LogP3.03
Rot. Bonds4

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

(E)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 26204807) has the molecular formula C19H18ClFN2O3S and a molecular weight of 408.88 g/mol. Its IUPAC name is (E)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID26204807
Molecular FormulaC19H18ClFN2O3S
Molecular Weight408.88 g/mol
Exact Mass408.07
IUPAC Name(E)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H18ClFN2O3S/c20-16-2-1-3-18(14-16)27(25,26)23-12-10-22(11-13-23)19(24)9-6-15-4-7-17(21)8-5-15/h1-9,14H,10-13H2/b9-6+
InChIKeyAVVCGMNDLJSEIR-RMKNXTFCSA-N
XLogP3.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 53.03
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

1-[4-(3-Chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 2559660
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 3949231
(2E)-3-(4-Fluorophenyl)-1-[4-[(4-methylphenyl)sulfonyl]-1-piperazinyl]-2-propen-1-one
CID 2634530
(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 2634560
(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 9299233
1-[(4-fluorophenyl)sulfonyl]-4-[(2E)-3-phenylprop-2-enoyl]piperazine
CID 6258671
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 7510298
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 2634553
(E)-3-(4-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2664154
(E)-3-(4-fluorophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2677523
(E)-3-(4-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2678641
(E)-3-(4-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 7750538

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 26204807) is (E)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (E)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is AVVCGMNDLJSEIR-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S/c20-16-2-1-3-18(14-16)27(25,26)23-12-10-22(11-13-23)19(24)9-6-15-4-7-17(21)8-5-15/h1-9,14H,10-13H2/b9-6+.
What are the key properties of (E)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 408.88 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 26204807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).