[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate

C18H17Cl2N3O5S — CID 2434351

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H17Cl2N3O5S/c19-15-9-12(10-21-17(15)20)18(25)28-11-16(24)22-13-3-5-14(6-4-13)29(26,27)23-7-1-2-8-23/h3-6,9-10H,1-2,7-8,11H2,(H,22,24)
InChIKeyLBBORJBLRJNRBA-UHFFFAOYSA-N
MW458.32 g/mol
LogP2.97
Rot. Bonds6

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2434351) has the molecular formula C18H17Cl2N3O5S and a molecular weight of 458.32 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2434351
Molecular FormulaC18H17Cl2N3O5S
Molecular Weight458.32 g/mol
Exact Mass457.03
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H17Cl2N3O5S/c19-15-9-12(10-21-17(15)20)18(25)28-11-16(24)22-13-3-5-14(6-4-13)29(26,27)23-7-1-2-8-23/h3-6,9-10H,1-2,7-8,11H2,(H,22,24)
InChIKeyLBBORJBLRJNRBA-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate (CID 2434351) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate is O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is LBBORJBLRJNRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O5S/c19-15-9-12(10-21-17(15)20)18(25)28-11-16(24)22-13-3-5-14(6-4-13)29(26,27)23-7-1-2-8-23/h3-6,9-10H,1-2,7-8,11H2,(H,22,24).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 458.32 g/mol, XLogP of 2.97, 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] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2434351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).