[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C16H14Cl3N3O5S — CID 4536858

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)ccc1Cl
InChIInChI=1S/C16H14Cl3N3O5S/c1-22(2)28(25,26)12-7-9(3-4-10(12)17)20-14(23)8-27-16(24)15-11(18)5-6-13(19)21-15/h3-7H,8H2,1-2H3,(H,20,23)
InChIKeySDFZQHKBEIZJOJ-UHFFFAOYSA-N
MW466.73 g/mol
LogP3.09
Rot. Bonds6

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 4536858) has the molecular formula C16H14Cl3N3O5S and a molecular weight of 466.73 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID4536858
Molecular FormulaC16H14Cl3N3O5S
Molecular Weight466.73 g/mol
Exact Mass464.97
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)ccc1Cl
InChIInChI=1S/C16H14Cl3N3O5S/c1-22(2)28(25,26)12-7-9(3-4-10(12)17)20-14(23)8-27-16(24)15-11(18)5-6-13(19)21-15/h3-7H,8H2,1-2H3,(H,20,23)
InChIKeySDFZQHKBEIZJOJ-UHFFFAOYSA-N
XLogP3.09
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.73
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate with MolForge

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

Launch Full Analysis

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-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16286283
{[4-Chloro-3-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 2,6-dichloropyridine-4-carboxylate
CID 16274413
[(4-Chlorophenyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 2485209
({[(2-Chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 24979932
{[3-(Morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 4014942
{[2-(4-Sulfamoylphenyl)ethyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 16232786
1-{[4-Methyl-3-(morpholine-4-sulfonyl)phenyl]carbamoyl}ethyl 3,6-dichloropyridine-2-carboxylate
CID 25163479
[2-(3-Fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485042
[2-(2-Fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485228

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 4536858) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)ccc1Cl.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is SDFZQHKBEIZJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N3O5S/c1-22(2)28(25,26)12-7-9(3-4-10(12)17)20-14(23)8-27-16(24)15-11(18)5-6-13(19)21-15/h3-7H,8H2,1-2H3,(H,20,23).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 466.73 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 4536858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).