[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate

C22H25ClN2O5S — CID 25163489

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3ccc(Cl)cc3)CC2)c(C)c1
InChIInChI=1S/C22H25ClN2O5S/c1-16-3-8-20(17(2)13-16)31(28,29)25-11-9-24(10-12-25)21(26)15-30-22(27)14-18-4-6-19(23)7-5-18/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyLCIZRFNJPMRNID-UHFFFAOYSA-N
MW464.97 g/mol
LogP2.58
Rot. Bonds6

About [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate (PubChem CID 25163489) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
PubChem CID25163489
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3ccc(Cl)cc3)CC2)c(C)c1
InChIInChI=1S/C22H25ClN2O5S/c1-16-3-8-20(17(2)13-16)31(28,29)25-11-9-24(10-12-25)21(26)15-30-22(27)14-18-4-6-19(23)7-5-18/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyLCIZRFNJPMRNID-UHFFFAOYSA-N
XLogP2.58
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate (CID 25163489) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3ccc(Cl)cc3)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
The InChIKey is LCIZRFNJPMRNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c1-16-3-8-20(17(2)13-16)31(28,29)25-11-9-24(10-12-25)21(26)15-30-22(27)14-18-4-6-19(23)7-5-18/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate has a molecular weight of 464.97 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 25163489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).