[2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

C18H19FN2O5S — CID 26988171

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O5S/c1-20-11-15(27(24,25)21-8-2-3-9-21)10-16(20)18(23)26-12-17(22)13-4-6-14(19)7-5-13/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyZTXSVLLCXRMUTG-UHFFFAOYSA-N
MW394.42 g/mol
LogP1.99
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 26988171) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID26988171
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O5S/c1-20-11-15(27(24,25)21-8-2-3-9-21)10-16(20)18(23)26-12-17(22)13-4-6-14(19)7-5-13/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyZTXSVLLCXRMUTG-UHFFFAOYSA-N
XLogP1.99
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-methyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrrole-2-carboxylate
CID 6623801
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2551149
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4314554
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4353425
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 4840590
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate
CID 5170457
methyl 1-methyl-4-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
CID 6623860
methyl 1-methyl-4-{[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl}-1H-pyrrole-2-carboxylate
CID 16025639
methyl 4-{[benzyl(tert-butyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate
CID 20938572
Ethyl 1-methyl-4-[(4-methylcyclohexyl)sulfamoyl]pyrrole-2-carboxylate
CID 22515783
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4011555
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2409996

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 26988171) is [2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is ZTXSVLLCXRMUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-20-11-15(27(24,25)21-8-2-3-9-21)10-16(20)18(23)26-12-17(22)13-4-6-14(19)7-5-13/h4-7,10-11H,2-3,8-9,12H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 26988171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).