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

C23H28N2O6S — CID 25163150

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H28N2O6S/c1-18-8-9-21(19(2)16-18)32(28,29)25-13-11-24(12-14-25)22(26)17-31-23(27)10-15-30-20-6-4-3-5-7-20/h3-9,16H,10-15,17H2,1-2H3
InChIKeyYGQABSILBLVLSR-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.15
Rot. Bonds8

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

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate (PubChem CID 25163150) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate
PubChem CID25163150
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H28N2O6S/c1-18-8-9-21(19(2)16-18)32(28,29)25-13-11-24(12-14-25)22(26)17-31-23(27)10-15-30-20-6-4-3-5-7-20/h3-9,16H,10-15,17H2,1-2H3
InChIKeyYGQABSILBLVLSR-UHFFFAOYSA-N
XLogP2.15
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.15
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-phenoxypropanoate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate (CID 25163150) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate?
The InChIKey is YGQABSILBLVLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-18-8-9-21(19(2)16-18)32(28,29)25-13-11-24(12-14-25)22(26)17-31-23(27)10-15-30-20-6-4-3-5-7-20/h3-9,16H,10-15,17H2,1-2H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate has a molecular weight of 460.55 g/mol, XLogP of 2.15, 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-phenoxypropanoate is sourced from PubChem (CID 25163150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).