[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C18H17Cl2N3O6S — CID 4014942

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17Cl2N3O6S/c19-14-4-5-15(20)22-17(14)18(25)29-11-16(24)21-12-2-1-3-13(10-12)30(26,27)23-6-8-28-9-7-23/h1-5,10H,6-9,11H2,(H,21,24)
InChIKeyYMDRENWPCYPQQY-UHFFFAOYSA-N
MW474.32 g/mol
LogP2.20
Rot. Bonds6

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 4014942) has the molecular formula C18H17Cl2N3O6S and a molecular weight of 474.32 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID4014942
Molecular FormulaC18H17Cl2N3O6S
Molecular Weight474.32 g/mol
Exact Mass473.02
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17Cl2N3O6S/c19-14-4-5-15(20)22-17(14)18(25)29-11-16(24)21-12-2-1-3-13(10-12)30(26,27)23-6-8-28-9-7-23/h1-5,10H,6-9,11H2,(H,21,24)
InChIKeyYMDRENWPCYPQQY-UHFFFAOYSA-N
XLogP2.20
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2424890
({[(4-Fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 4852748
[2-(2,6-Dichloro-4-sulfamoylanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776477
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 9120355
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16286283
{[4-Chloro-3-(dimethylsulfamoyl)phenyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 4536858
{[4-Chloro-3-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 2,6-dichloropyridine-4-carboxylate
CID 16274413
2-[4-(2,4-Dimethylbenzenesulfonyl)piperazin-1-yl]-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 25162115
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2107481
[(4-Chlorophenyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 2485209
[2-[4-(Dimethylsulfamoyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 3640556
({[(2-Chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 24979932

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 4014942) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is YMDRENWPCYPQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O6S/c19-14-4-5-15(20)22-17(14)18(25)29-11-16(24)21-12-2-1-3-13(10-12)30(26,27)23-6-8-28-9-7-23/h1-5,10H,6-9,11H2,(H,21,24).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 474.32 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 4014942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).