[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C19H16ClF3N2O5S — CID 4269838

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H16ClF3N2O5S/c20-11-3-5-12(6-4-11)31(28,29)25-9-1-2-15(25)19(27)30-10-16(26)24-14-8-7-13(21)17(22)18(14)23/h3-8,15H,1-2,9-10H2,(H,24,26)
InChIKeyAYBYEMRQGSRLRQ-UHFFFAOYSA-N
MW476.86 g/mol
LogP3.09
Rot. Bonds6

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 4269838) has the molecular formula C19H16ClF3N2O5S and a molecular weight of 476.86 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID4269838
Molecular FormulaC19H16ClF3N2O5S
Molecular Weight476.86 g/mol
Exact Mass476.04
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H16ClF3N2O5S/c20-11-3-5-12(6-4-11)31(28,29)25-9-1-2-15(25)19(27)30-10-16(26)24-14-8-7-13(21)17(22)18(14)23/h3-8,15H,1-2,9-10H2,(H,24,26)
InChIKeyAYBYEMRQGSRLRQ-UHFFFAOYSA-N
XLogP3.09
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.86
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598923
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598971
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4802676
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3919435
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 40942099
[2-oxo-2-(propylamino)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7895110
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999980
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43008145
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907616
(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 18291458
[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2442624

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 4269838) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(COC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is AYBYEMRQGSRLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O5S/c20-11-3-5-12(6-4-11)31(28,29)25-9-1-2-15(25)19(27)30-10-16(26)24-14-8-7-13(21)17(22)18(14)23/h3-8,15H,1-2,9-10H2,(H,24,26).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 476.86 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 4269838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).