[1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C21H23ClN2O6S — CID 42898353

IUPAC[1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-14(20(25)23-17-6-3-4-8-19(17)29-2)30-21(26)18-7-5-13-24(18)31(27,28)16-11-9-15(22)10-12-16/h3-4,6,8-12,14,18H,5,7,13H2,1-2H3,(H,23,25)
InChIKeyFYMDSGZSFPMZHK-UHFFFAOYSA-N
MW466.94 g/mol
LogP3.07
Rot. Bonds7

About [1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 42898353) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID42898353
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-14(20(25)23-17-6-3-4-8-19(17)29-2)30-21(26)18-7-5-13-24(18)31(27,28)16-11-9-15(22)10-12-16/h3-4,6,8-12,14,18H,5,7,13H2,1-2H3,(H,23,25)
InChIKeyFYMDSGZSFPMZHK-UHFFFAOYSA-N
XLogP3.07
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598971
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7534262
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907606
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7534266
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 100591301
2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 16826819
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 27931571
1-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 84834429
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11925468
(2R)-N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1468417
(2S)-N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1468418

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 42898353) is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is COc1ccccc1NC(=O)C(C)OC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is FYMDSGZSFPMZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-14(20(25)23-17-6-3-4-8-19(17)29-2)30-21(26)18-7-5-13-24(18)31(27,28)16-11-9-15(22)10-12-16/h3-4,6,8-12,14,18H,5,7,13H2,1-2H3,(H,23,25).
What are the key properties of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 466.94 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 42898353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).