[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C19H18Cl2N2O5S — CID 2598923

IUPAC[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl
InChIInChI=1S/C19H18Cl2N2O5S/c20-13-7-9-14(10-8-13)29(26,27)23-11-3-6-17(23)19(25)28-12-18(24)22-16-5-2-1-4-15(16)21/h1-2,4-5,7-10,17H,3,6,11-12H2,(H,22,24)/t17-/m1/s1
InChIKeyUARIMELEAAXBDE-QGZVFWFLSA-N
MW457.34 g/mol
LogP3.33
Rot. Bonds6

About [2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2598923) has the molecular formula C19H18Cl2N2O5S and a molecular weight of 457.34 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2598923
Molecular FormulaC19H18Cl2N2O5S
Molecular Weight457.34 g/mol
Exact Mass456.03
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl
InChIInChI=1S/C19H18Cl2N2O5S/c20-13-7-9-14(10-8-13)29(26,27)23-11-3-6-17(23)19(25)28-12-18(24)22-16-5-2-1-4-15(16)21/h1-2,4-5,7-10,17H,3,6,11-12H2,(H,22,24)/t17-/m1/s1
InChIKeyUARIMELEAAXBDE-QGZVFWFLSA-N
XLogP3.33
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598971
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3919435
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4269838
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4802676
[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-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2105579
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359156
[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
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512177
[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-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 2598923) is [2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is UARIMELEAAXBDE-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5S/c20-13-7-9-14(10-8-13)29(26,27)23-11-3-6-17(23)19(25)28-12-18(24)22-16-5-2-1-4-15(16)21/h1-2,4-5,7-10,17H,3,6,11-12H2,(H,22,24)/t17-/m1/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 457.34 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2598923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).