[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C20H21Cl2N3O5S — CID 25162115

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3nc(Cl)ccc3Cl)CC2)c(C)c1
InChIInChI=1S/C20H21Cl2N3O5S/c1-13-3-5-16(14(2)11-13)31(28,29)25-9-7-24(8-10-25)18(26)12-30-20(27)19-15(21)4-6-17(22)23-19/h3-6,11H,7-10,12H2,1-2H3
InChIKeyLZBVGIMNPJEABW-UHFFFAOYSA-N
MW486.38 g/mol
LogP2.70
Rot. Bonds5

About [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 25162115) has the molecular formula C20H21Cl2N3O5S and a molecular weight of 486.38 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID25162115
Molecular FormulaC20H21Cl2N3O5S
Molecular Weight486.38 g/mol
Exact Mass485.06
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3nc(Cl)ccc3Cl)CC2)c(C)c1
InChIInChI=1S/C20H21Cl2N3O5S/c1-13-3-5-16(14(2)11-13)31(28,29)25-9-7-24(8-10-25)18(26)12-30-20(27)19-15(21)4-6-17(22)23-19/h3-6,11H,7-10,12H2,1-2H3
InChIKeyLZBVGIMNPJEABW-UHFFFAOYSA-N
XLogP2.70
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 25163218
[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
{[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-Oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3,6-dichloropyridine-2-carboxylate
CID 34419141
Ethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate
CID 59406536
Methyl 2-[(3,6-dichloropyridine-2-carbonyl)sulfamoyl]benzoate
CID 88117101
tert-butyl (3R)-3-[[3-chloro-6-(methylcarbamoyl)-2-pyridinyl]methoxymethyl]piperazine-1-carboxylate;4-methylbenzenesulfonic acid
CID 176189258
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 2424433

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 25162115) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3nc(Cl)ccc3Cl)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is LZBVGIMNPJEABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O5S/c1-13-3-5-16(14(2)11-13)31(28,29)25-9-7-24(8-10-25)18(26)12-30-20(27)19-15(21)4-6-17(22)23-19/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 486.38 g/mol, XLogP of 2.70, 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] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 25162115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).