[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C24H22FN3O5S — CID 16608208

IUPAC[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C24H22FN3O5S/c25-20-7-2-8-21(16-20)34(31,32)28-14-12-27(13-15-28)22(29)17-33-23(30)10-9-19-5-1-4-18-6-3-11-26-24(18)19/h1-11,16H,12-15,17H2/b10-9+
InChIKeyOJGQIVNJQYYYJH-MDZDMXLPSA-N
MW483.52 g/mol
LogP2.46
Rot. Bonds6

About [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16608208) has the molecular formula C24H22FN3O5S and a molecular weight of 483.52 g/mol. Its IUPAC name is [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16608208
Molecular FormulaC24H22FN3O5S
Molecular Weight483.52 g/mol
Exact Mass483.13
IUPAC Name[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C24H22FN3O5S/c25-20-7-2-8-21(16-20)34(31,32)28-14-12-27(13-15-28)22(29)17-33-23(30)10-9-19-5-1-4-18-6-3-11-26-24(18)19/h1-11,16H,12-15,17H2/b10-9+
InChIKeyOJGQIVNJQYYYJH-MDZDMXLPSA-N
XLogP2.46
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608221
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
CID 55510581
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617844
cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230370
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
CID 55510949
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 9199359
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 55994086
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclohexanecarboxylate
CID 9016889
benzo[f]quinolin-5-yl-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55754039
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607850
(E)-3-(2-chlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6215005
(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16607648

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16608208) is [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is O=C(/C=C/c1cccc2cccnc12)OCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is OJGQIVNJQYYYJH-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H22FN3O5S/c25-20-7-2-8-21(16-20)34(31,32)28-14-12-27(13-15-28)22(29)17-33-23(30)10-9-19-5-1-4-18-6-3-11-26-24(18)19/h1-11,16H,12-15,17H2/b10-9+.
What are the key properties of [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 483.52 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16608208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).