[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C18H17Cl2N3O5S — CID 3919435

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1cccnc1Cl
InChIInChI=1S/C18H17Cl2N3O5S/c19-12-5-7-13(8-6-12)29(26,27)23-10-2-4-15(23)18(25)28-11-16(24)22-14-3-1-9-21-17(14)20/h1,3,5-9,15H,2,4,10-11H2,(H,22,24)
InChIKeyOFJBIHYYDWNLEL-UHFFFAOYSA-N
MW458.32 g/mol
LogP2.72
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 3919435) has the molecular formula C18H17Cl2N3O5S and a molecular weight of 458.32 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID3919435
Molecular FormulaC18H17Cl2N3O5S
Molecular Weight458.32 g/mol
Exact Mass457.03
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1cccnc1Cl
InChIInChI=1S/C18H17Cl2N3O5S/c19-12-5-7-13(8-6-12)29(26,27)23-10-2-4-15(23)18(25)28-11-16(24)22-14-3-1-9-21-17(14)20/h1,3,5-9,15H,2,4,10-11H2,(H,22,24)
InChIKeyOFJBIHYYDWNLEL-UHFFFAOYSA-N
XLogP2.72
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-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-(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-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
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907616

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 3919435) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(COC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is OFJBIHYYDWNLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O5S/c19-12-5-7-13(8-6-12)29(26,27)23-10-2-4-15(23)18(25)28-11-16(24)22-14-3-1-9-21-17(14)20/h1,3,5-9,15H,2,4,10-11H2,(H,22,24).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 458.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 3919435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).