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

C19H20ClN3O5S — CID 4801529

IUPAC[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H20ClN3O5S/c20-17-8-7-14(12-21-17)19(25)28-13-18(24)22-15-5-4-6-16(11-15)29(26,27)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10,13H2,(H,22,24)
InChIKeyUALXSTSVGYNGLD-UHFFFAOYSA-N
MW437.91 g/mol
LogP2.71
Rot. Bonds6

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

[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate (PubChem CID 4801529) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate
PubChem CID4801529
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H20ClN3O5S/c20-17-8-7-14(12-21-17)19(25)28-13-18(24)22-15-5-4-6-16(11-15)29(26,27)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10,13H2,(H,22,24)
InChIKeyUALXSTSVGYNGLD-UHFFFAOYSA-N
XLogP2.71
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate (CID 4801529) is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is UALXSTSVGYNGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c20-17-8-7-14(12-21-17)19(25)28-13-18(24)22-15-5-4-6-16(11-15)29(26,27)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10,13H2,(H,22,24).
What are the key properties of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate?
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 437.91 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 4801529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).