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

C24H30N2O6S — CID 25163329

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-phenoxybutanoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCCOc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C24H30N2O6S/c1-19-10-11-22(20(2)17-19)33(29,30)26-14-12-25(13-15-26)23(27)18-32-24(28)9-6-16-31-21-7-4-3-5-8-21/h3-5,7-8,10-11,17H,6,9,12-16,18H2,1-2H3
InChIKeyLKZKWFDLPPIDEM-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.54
Rot. Bonds9

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

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 25163329) 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] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-phenoxybutanoate
PubChem CID25163329
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-phenoxybutanoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCCOc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C24H30N2O6S/c1-19-10-11-22(20(2)17-19)33(29,30)26-14-12-25(13-15-26)23(27)18-32-24(28)9-6-16-31-21-7-4-3-5-8-21/h3-5,7-8,10-11,17H,6,9,12-16,18H2,1-2H3
InChIKeyLKZKWFDLPPIDEM-UHFFFAOYSA-N
XLogP2.54
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 68868975
1-[4-(Benzylsulfonyl)piperazin-1-yl]-2-phenoxyethanone
CID 649895
2-(4-Bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2712998
1-(4-Methylphenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 2747482
4-(3-Methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4803230
N-[2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 11476944
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 16281991
2,3-Dihydro-1,4-benzodioxin-3-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16319566
2-(4-Acetylphenoxy)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 18284996
[2-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 24687153
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 25162314
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 25162345

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-phenoxybutanoate (CID 25163329) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-phenoxybutanoate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCCOc3ccccc3)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is LKZKWFDLPPIDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-19-10-11-22(20(2)17-19)33(29,30)26-14-12-25(13-15-26)23(27)18-32-24(28)9-6-16-31-21-7-4-3-5-8-21/h3-5,7-8,10-11,17H,6,9,12-16,18H2,1-2H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-phenoxybutanoate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-phenoxybutanoate has a molecular weight of 474.58 g/mol, XLogP of 2.54, 9 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-phenoxybutanoate is sourced from PubChem (CID 25163329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).