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

C20H21FN2O4S — CID 2671117

IUPAC(E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H21FN2O4S/c1-27-18-7-9-19(10-8-18)28(25,26)23-14-12-22(13-15-23)20(24)11-4-16-2-5-17(21)6-3-16/h2-11H,12-15H2,1H3/b11-4+
InChIKeyFBYJWVQMIAADJN-NYYWCZLTSA-N
MW404.46 g/mol
LogP2.38
Rot. Bonds5

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

(E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 2671117) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID2671117
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name(E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H21FN2O4S/c1-27-18-7-9-19(10-8-18)28(25,26)23-14-12-22(13-15-23)20(24)11-4-16-2-5-17(21)6-3-16/h2-11H,12-15H2,1H3/b11-4+
InChIKeyFBYJWVQMIAADJN-NYYWCZLTSA-N
XLogP2.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dasa-23
CID 25243725
1-[4-(4-Methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one
CID 717180
Cyclohexyl-[4-(4-methoxy-benzenesulfonyl)-piperazin-1-yl]-methanone
CID 1078633
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 2576575
1-Benzyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 660773
4-methoxy-N-[2-(4-morpholinyl)-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 1092325
2-Methoxy-5,N-dimethyl-N-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-benzenesulfonamide
CID 1095811
1-{3-[4-Methoxy-3-(1-piperidinylsulfonyl)phenyl]acryloyl}-4-methylpiperazine
CID 1191208
4-methoxy-N,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1243945
N-Benzyl-4-methoxy-N-(2-morpholin-4-yl-2-oxo-ethyl)-benzenesulfonamide
CID 3152214
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6215456
1-(3-Fluoro-4-methoxy-benzenesulfonyl)-4-((E)-3-phenyl-allyl)-piperazine
CID 6501571

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 2671117) is (E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is FBYJWVQMIAADJN-NYYWCZLTSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-27-18-7-9-19(10-8-18)28(25,26)23-14-12-22(13-15-23)20(24)11-4-16-2-5-17(21)6-3-16/h2-11H,12-15H2,1H3/b11-4+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 404.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 2671117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).