[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate

C25H30N2O6S — CID 25162471

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C25H30N2O6S/c1-18-4-7-21(8-5-18)22(28)9-11-25(30)33-17-24(29)26-12-14-27(15-13-26)34(31,32)23-10-6-19(2)16-20(23)3/h4-8,10,16H,9,11-15,17H2,1-3H3
InChIKeyPRTBUKKLMOJVDW-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.65
Rot. Bonds8

About [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 25162471) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID25162471
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C25H30N2O6S/c1-18-4-7-21(8-5-18)22(28)9-11-25(30)33-17-24(29)26-12-14-27(15-13-26)34(31,32)23-10-6-19(2)16-20(23)3/h4-8,10,16H,9,11-15,17H2,1-3H3
InChIKeyPRTBUKKLMOJVDW-UHFFFAOYSA-N
XLogP2.65
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate 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] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (CID 25162471) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is PRTBUKKLMOJVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-18-4-7-21(8-5-18)22(28)9-11-25(30)33-17-24(29)26-12-14-27(15-13-26)34(31,32)23-10-6-19(2)16-20(23)3/h4-8,10,16H,9,11-15,17H2,1-3H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 486.59 g/mol, XLogP of 2.65, 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] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 25162471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).