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

C22H25FN2O5S — CID 25162561

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C22H25FN2O5S/c1-16-3-8-20(17(2)13-16)31(28,29)25-11-9-24(10-12-25)21(26)15-30-22(27)14-18-4-6-19(23)7-5-18/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyHXIDISINJDTXII-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.06
Rot. Bonds6

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

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)acetate (PubChem CID 25162561) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)acetate
PubChem CID25162561
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C22H25FN2O5S/c1-16-3-8-20(17(2)13-16)31(28,29)25-11-9-24(10-12-25)21(26)15-30-22(27)14-18-4-6-19(23)7-5-18/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyHXIDISINJDTXII-UHFFFAOYSA-N
XLogP2.06
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)acetate (CID 25162561) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)acetate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3ccc(F)cc3)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The InChIKey is HXIDISINJDTXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-16-3-8-20(17(2)13-16)31(28,29)25-11-9-24(10-12-25)21(26)15-30-22(27)14-18-4-6-19(23)7-5-18/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)acetate has a molecular weight of 448.52 g/mol, XLogP of 2.06, 6 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] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 25162561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).