[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C20H20Cl3N3O5S — CID 25163218

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ncc(Cl)c(Cl)c3Cl)CC2)c(C)c1
InChIInChI=1S/C20H20Cl3N3O5S/c1-12-3-4-15(13(2)9-12)32(29,30)26-7-5-25(6-8-26)16(27)11-31-20(28)19-18(23)17(22)14(21)10-24-19/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyUFZNHPCVUFWZQM-UHFFFAOYSA-N
MW520.82 g/mol
LogP3.35
Rot. Bonds5

About [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 25163218) has the molecular formula C20H20Cl3N3O5S and a molecular weight of 520.82 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID25163218
Molecular FormulaC20H20Cl3N3O5S
Molecular Weight520.82 g/mol
Exact Mass519.02
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ncc(Cl)c(Cl)c3Cl)CC2)c(C)c1
InChIInChI=1S/C20H20Cl3N3O5S/c1-12-3-4-15(13(2)9-12)32(29,30)26-7-5-25(6-8-26)16(27)11-31-20(28)19-18(23)17(22)14(21)10-24-19/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyUFZNHPCVUFWZQM-UHFFFAOYSA-N
XLogP3.35
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.82
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-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-[4-(2,4-Dimethylbenzenesulfonyl)piperazin-1-yl]-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 25162115
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776186
2-[4-(2,4-Dimethylbenzenesulfonyl)piperazin-1-YL]-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 25162145
2-[4-(2,4-Dimethylbenzenesulfonyl)piperazin-1-yl]-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 25162813
tert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate
CID 166524858
[2-(Dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2468509
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484882
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484943
[2-(4-Benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484968
[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3905911
[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 5026399
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228982

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 25163218) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ncc(Cl)c(Cl)c3Cl)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is UFZNHPCVUFWZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3N3O5S/c1-12-3-4-15(13(2)9-12)32(29,30)26-7-5-25(6-8-26)16(27)11-31-20(28)19-18(23)17(22)14(21)10-24-19/h3-4,9-10H,5-8,11H2,1-2H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 520.82 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 25163218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).