[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C20H24FN3O5S — CID 35429062

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H24FN3O5S/c1-14-12-18(15(2)24(14)17-6-4-16(21)5-7-17)20(26)29-13-19(25)22-8-10-23(11-9-22)30(3,27)28/h4-7,12H,8-11,13H2,1-3H3
InChIKeyXKYPKMKRTVYWAT-UHFFFAOYSA-N
MW437.49 g/mol
LogP1.49
Rot. Bonds5

About [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 35429062) has the molecular formula C20H24FN3O5S and a molecular weight of 437.49 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID35429062
Molecular FormulaC20H24FN3O5S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H24FN3O5S/c1-14-12-18(15(2)24(14)17-6-4-16(21)5-7-17)20(26)29-13-19(25)22-8-10-23(11-9-22)30(3,27)28/h4-7,12H,8-11,13H2,1-3H3
InChIKeyXKYPKMKRTVYWAT-UHFFFAOYSA-N
XLogP1.49
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 41399314
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 3551944
(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2385297
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 36791037
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 27236301
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4848808
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 30388609
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 55454235
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 23960641
(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
CID 40572132
2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 46829137
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4031076

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 35429062) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is XKYPKMKRTVYWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5S/c1-14-12-18(15(2)24(14)17-6-4-16(21)5-7-17)20(26)29-13-19(25)22-8-10-23(11-9-22)30(3,27)28/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 35429062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).