[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C19H19Cl2N3O5S — CID 5035222

IUPAC[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C19H19Cl2N3O5S/c20-15-7-6-13(30(27,28)24-9-2-1-3-10-24)11-16(15)23-17(25)12-29-19(26)14-5-4-8-22-18(14)21/h4-8,11H,1-3,9-10,12H2,(H,23,25)
InChIKeyWCCVTELGXHTSTQ-UHFFFAOYSA-N
MW472.35 g/mol
LogP3.36
Rot. Bonds6

About [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 5035222) has the molecular formula C19H19Cl2N3O5S and a molecular weight of 472.35 g/mol. Its IUPAC name is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID5035222
Molecular FormulaC19H19Cl2N3O5S
Molecular Weight472.35 g/mol
Exact Mass471.04
IUPAC Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C19H19Cl2N3O5S/c20-15-7-6-13(30(27,28)24-9-2-1-3-10-24)11-16(15)23-17(25)12-29-19(26)14-5-4-8-22-18(14)21/h4-8,11H,1-3,9-10,12H2,(H,23,25)
InChIKeyWCCVTELGXHTSTQ-UHFFFAOYSA-N
XLogP3.36
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.36
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-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 5035222) is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is WCCVTELGXHTSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O5S/c20-15-7-6-13(30(27,28)24-9-2-1-3-10-24)11-16(15)23-17(25)12-29-19(26)14-5-4-8-22-18(14)21/h4-8,11H,1-3,9-10,12H2,(H,23,25).
What are the key properties of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 472.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 5035222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).