[2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

C14H16F2N2O5S — CID 55936848

IUPAC[2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)OCC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C14H16F2N2O5S/c1-24(21,22)18-4-2-3-12(18)14(20)23-8-13(19)17-11-6-9(15)5-10(16)7-11/h5-7,12H,2-4,8H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyIAJNFOXUKJQQGU-LBPRGKRZSA-N
MW362.35 g/mol
LogP0.87
Rot. Bonds5

About [2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

[2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 55936848) has the molecular formula C14H16F2N2O5S and a molecular weight of 362.35 g/mol. Its IUPAC name is [2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID55936848
Molecular FormulaC14H16F2N2O5S
Molecular Weight362.35 g/mol
Exact Mass362.07
IUPAC Name[2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)OCC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C14H16F2N2O5S/c1-24(21,22)18-4-2-3-12(18)14(20)23-8-13(19)17-11-6-9(15)5-10(16)7-11/h5-7,12H,2-4,8H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyIAJNFOXUKJQQGU-LBPRGKRZSA-N
XLogP0.87
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-difluoroanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601869
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4802676
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944519
[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2442624
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51921006
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359156
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999511
methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409906
[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944434
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2448858
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55943711
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2437393

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (CID 55936848) is [2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is CS(=O)(=O)N1CCC[C@H]1C(=O)OCC(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of [2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is IAJNFOXUKJQQGU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16F2N2O5S/c1-24(21,22)18-4-2-3-12(18)14(20)23-8-13(19)17-11-6-9(15)5-10(16)7-11/h5-7,12H,2-4,8H2,1H3,(H,17,19)/t12-/m0/s1.
What are the key properties of [2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
[2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 362.35 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55936848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).