[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate

C18H18ClN3O5S — CID 2432936

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H18ClN3O5S/c19-16-8-3-13(11-20-16)18(24)27-12-17(23)21-14-4-6-15(7-5-14)28(25,26)22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2,(H,21,23)
InChIKeyOWLQILLNSWZVFU-UHFFFAOYSA-N
MW423.88 g/mol
LogP2.32
Rot. Bonds6

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2432936) has the molecular formula C18H18ClN3O5S and a molecular weight of 423.88 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate
PubChem CID2432936
Molecular FormulaC18H18ClN3O5S
Molecular Weight423.88 g/mol
Exact Mass423.07
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H18ClN3O5S/c19-16-8-3-13(11-20-16)18(24)27-12-17(23)21-14-4-6-15(7-5-14)28(25,26)22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2,(H,21,23)
InChIKeyOWLQILLNSWZVFU-UHFFFAOYSA-N
XLogP2.32
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate (CID 2432936) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is OWLQILLNSWZVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5S/c19-16-8-3-13(11-20-16)18(24)27-12-17(23)21-14-4-6-15(7-5-14)28(25,26)22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2,(H,21,23).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 423.88 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2432936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).