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

C22H25BrN2O6S — CID 25162534

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccc(Br)cc3)CC2)c(C)c1
InChIInChI=1S/C22H25BrN2O6S/c1-16-3-8-20(17(2)13-16)32(28,29)25-11-9-24(10-12-25)21(26)14-31-22(27)15-30-19-6-4-18(23)5-7-19/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyJHBUYCJVKMDNLQ-UHFFFAOYSA-N
MW525.42 g/mol
LogP2.52
Rot. Bonds7

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

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate (PubChem CID 25162534) has the molecular formula C22H25BrN2O6S and a molecular weight of 525.42 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate
PubChem CID25162534
Molecular FormulaC22H25BrN2O6S
Molecular Weight525.42 g/mol
Exact Mass524.06
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccc(Br)cc3)CC2)c(C)c1
InChIInChI=1S/C22H25BrN2O6S/c1-16-3-8-20(17(2)13-16)32(28,29)25-11-9-24(10-12-25)21(26)14-31-22(27)15-30-19-6-4-18(23)5-7-19/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyJHBUYCJVKMDNLQ-UHFFFAOYSA-N
XLogP2.52
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate (CID 25162534) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccc(Br)cc3)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The InChIKey is JHBUYCJVKMDNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O6S/c1-16-3-8-20(17(2)13-16)32(28,29)25-11-9-24(10-12-25)21(26)14-31-22(27)15-30-19-6-4-18(23)5-7-19/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-bromophenoxy)acetate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate has a molecular weight of 525.42 g/mol, XLogP of 2.52, 7 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] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 25162534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).