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

C23H28N2O5S — CID 25163773

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H28N2O5S/c1-18-8-10-21(19(2)16-18)31(28,29)25-14-12-24(13-15-25)22(26)17-30-23(27)11-9-20-6-4-3-5-7-20/h3-8,10,16H,9,11-15,17H2,1-2H3
InChIKeyCQEGDRUURTUNGY-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.31
Rot. Bonds7

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

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate (PubChem CID 25163773) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate
PubChem CID25163773
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H28N2O5S/c1-18-8-10-21(19(2)16-18)31(28,29)25-14-12-24(13-15-25)22(26)17-30-23(27)11-9-20-6-4-3-5-7-20/h3-8,10,16H,9,11-15,17H2,1-2H3
InChIKeyCQEGDRUURTUNGY-UHFFFAOYSA-N
XLogP2.31
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 4869668
[2-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclobutanecarboxylate
CID 7717281
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclobutanecarboxylate
CID 8019211
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 16271762
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 16281938
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 25163489
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate
CID 25163753
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 4858681
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-tert-butylbenzoate
CID 16263211
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 16285015
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenylbutanoate
CID 25162113
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 25162471

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate (CID 25163773) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCc3ccccc3)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is CQEGDRUURTUNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-18-8-10-21(19(2)16-18)31(28,29)25-14-12-24(13-15-25)22(26)17-30-23(27)11-9-20-6-4-3-5-7-20/h3-8,10,16H,9,11-15,17H2,1-2H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 444.55 g/mol, XLogP of 2.31, 7 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] 3-phenylpropanoate is sourced from PubChem (CID 25163773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).