[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate

C18H18FN3O5S2 — CID 55994086

IUPAC[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nccs1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H18FN3O5S2/c19-14-1-3-15(4-2-14)29(25,26)22-10-8-21(9-11-22)17(23)13-27-18(24)6-5-16-20-7-12-28-16/h1-7,12H,8-11,13H2/b6-5+
InChIKeyUFRWFHWNFJQJQI-AATRIKPKSA-N
MW439.49 g/mol
LogP1.37
Rot. Bonds6

About [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate

[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate (PubChem CID 55994086) has the molecular formula C18H18FN3O5S2 and a molecular weight of 439.49 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
PubChem CID55994086
Molecular FormulaC18H18FN3O5S2
Molecular Weight439.49 g/mol
Exact Mass439.07
IUPAC Name[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nccs1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H18FN3O5S2/c19-14-1-3-15(4-2-14)29(25,26)22-10-8-21(9-11-22)17(23)13-27-18(24)6-5-16-20-7-12-28-16/h1-7,12H,8-11,13H2/b6-5+
InChIKeyUFRWFHWNFJQJQI-AATRIKPKSA-N
XLogP1.37
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 55640703
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608208
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 42965375
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8648862
[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 9230785
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 2535423
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2642079
(2-oxo-2-piperidin-1-ylethyl) 3-(4-fluorophenyl)prop-2-enoate
CID 5007426
2-(2,3-dichlorophenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34194223
2-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The IUPAC name of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate (CID 55994086) is [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate is O=C(/C=C/c1nccs1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The InChIKey is UFRWFHWNFJQJQI-AATRIKPKSA-N. The full InChI is InChI=1S/C18H18FN3O5S2/c19-14-1-3-15(4-2-14)29(25,26)22-10-8-21(9-11-22)17(23)13-27-18(24)6-5-16-20-7-12-28-16/h1-7,12H,8-11,13H2/b6-5+.
What are the key properties of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate has a molecular weight of 439.49 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 55994086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).