[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate

C24H30N2O6S — CID 25163149

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3C)CC2)c(C)c1
InChIInChI=1S/C24H30N2O6S/c1-18-8-9-22(20(3)16-18)33(29,30)26-13-11-25(12-14-26)23(27)17-32-24(28)10-15-31-21-7-5-4-6-19(21)2/h4-9,16H,10-15,17H2,1-3H3
InChIKeyWMSVGIPPCFCSMS-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.46
Rot. Bonds8

About [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate (PubChem CID 25163149) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
PubChem CID25163149
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3C)CC2)c(C)c1
InChIInChI=1S/C24H30N2O6S/c1-18-8-9-22(20(3)16-18)33(29,30)26-13-11-25(12-14-26)23(27)17-32-24(28)10-15-31-21-7-5-4-6-19(21)2/h4-9,16H,10-15,17H2,1-3H3
InChIKeyWMSVGIPPCFCSMS-UHFFFAOYSA-N
XLogP2.46
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate (CID 25163149) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3C)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The InChIKey is WMSVGIPPCFCSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-18-8-9-22(20(3)16-18)33(29,30)26-13-11-25(12-14-26)23(27)17-32-24(28)10-15-31-21-7-5-4-6-19(21)2/h4-9,16H,10-15,17H2,1-3H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate has a molecular weight of 474.58 g/mol, XLogP of 2.46, 8 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-(2-methylphenoxy)propanoate is sourced from PubChem (CID 25163149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).