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

C20H22ClN3O5S — CID 25162813

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Cl)nc3)CC2)c(C)c1
InChIInChI=1S/C20H22ClN3O5S/c1-14-3-5-17(15(2)11-14)30(27,28)24-9-7-23(8-10-24)19(25)13-29-20(26)16-4-6-18(21)22-12-16/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyDOQIVGZOZNYGKL-UHFFFAOYSA-N
MW451.93 g/mol
LogP2.04
Rot. Bonds5

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

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 25162813) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID25162813
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Cl)nc3)CC2)c(C)c1
InChIInChI=1S/C20H22ClN3O5S/c1-14-3-5-17(15(2)11-14)30(27,28)24-9-7-23(8-10-24)19(25)13-29-20(26)16-4-6-18(21)22-12-16/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyDOQIVGZOZNYGKL-UHFFFAOYSA-N
XLogP2.04
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 25162813) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Cl)nc3)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is DOQIVGZOZNYGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-14-3-5-17(15(2)11-14)30(27,28)24-9-7-23(8-10-24)19(25)13-29-20(26)16-4-6-18(21)22-12-16/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 451.93 g/mol, XLogP of 2.04, 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] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 25162813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).