[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate

C25H24FN3O5S — CID 55403182

IUPAC[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cc(C2CC2)nc2ccccc12
InChIInChI=1S/C25H24FN3O5S/c26-18-7-9-19(10-8-18)35(32,33)29-13-11-28(12-14-29)24(30)16-34-25(31)21-15-23(17-5-6-17)27-22-4-2-1-3-20(21)22/h1-4,7-10,15,17H,5-6,11-14,16H2
InChIKeyGGLPOHOYOJMNRC-UHFFFAOYSA-N
MW497.55 g/mol
LogP2.94
Rot. Bonds6

About [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate

[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate (PubChem CID 55403182) has the molecular formula C25H24FN3O5S and a molecular weight of 497.55 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
PubChem CID55403182
Molecular FormulaC25H24FN3O5S
Molecular Weight497.55 g/mol
Exact Mass497.14
IUPAC Name[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cc(C2CC2)nc2ccccc12
InChIInChI=1S/C25H24FN3O5S/c26-18-7-9-19(10-8-18)35(32,33)29-13-11-28(12-14-29)24(30)16-34-25(31)21-15-23(17-5-6-17)27-22-4-2-1-3-20(21)22/h1-4,7-10,15,17H,5-6,11-14,16H2
InChIKeyGGLPOHOYOJMNRC-UHFFFAOYSA-N
XLogP2.94
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-cyclopropylquinolin-4-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 31425869
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780547
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780546
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780545
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2629610
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8648862
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629618
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 8566669
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 27890928
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312799
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528254
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808065

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate?
The IUPAC name of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate (CID 55403182) is [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate?
The canonical SMILES for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate is O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cc(C2CC2)nc2ccccc12.
What is the InChIKey of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate?
The InChIKey is GGLPOHOYOJMNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O5S/c26-18-7-9-19(10-8-18)35(32,33)29-13-11-28(12-14-29)24(30)16-34-25(31)21-15-23(17-5-6-17)27-22-4-2-1-3-20(21)22/h1-4,7-10,15,17H,5-6,11-14,16H2.
What are the key properties of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate?
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate is sourced from PubChem (CID 55403182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).