[4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate

C28H28FN3O6S — CID 22570066

IUPAC[4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(F)cc3S(C)(=O)=O)CC2)c2ccccc2)cc1
InChIInChI=1S/C28H28FN3O6S/c1-20(33)38-24-11-8-21(9-12-24)28(35)32(23-6-4-3-5-7-23)19-27(34)31-16-14-30(15-17-31)25-13-10-22(29)18-26(25)39(2,36)37/h3-13,18H,14-17,19H2,1-2H3
InChIKeyGAXAWQXIOSCHDG-UHFFFAOYSA-N
MW553.61 g/mol
LogP3.15
Rot. Bonds7

About [4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate

[4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate (PubChem CID 22570066) has the molecular formula C28H28FN3O6S and a molecular weight of 553.61 g/mol. Its IUPAC name is [4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate
PubChem CID22570066
Molecular FormulaC28H28FN3O6S
Molecular Weight553.61 g/mol
Exact Mass553.17
IUPAC Name[4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(F)cc3S(C)(=O)=O)CC2)c2ccccc2)cc1
InChIInChI=1S/C28H28FN3O6S/c1-20(33)38-24-11-8-21(9-12-24)28(35)32(23-6-4-3-5-7-23)19-27(34)31-16-14-30(15-17-31)25-13-10-22(29)18-26(25)39(2,36)37/h3-13,18H,14-17,19H2,1-2H3
InChIKeyGAXAWQXIOSCHDG-UHFFFAOYSA-N
XLogP3.15
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-phenylbenzamide
CID 22570067
N-(3-fluorophenyl)-4-methoxy-N-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 54246030
N-[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylpyrazine-2-carboxamide
CID 22570095
N-(3-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 113177614
4-methoxy-N-[2-[4-(1-methylpyrrolidin-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylbenzamide
CID 22321844
N-[2-(4-formylpiperidin-1-yl)-2-oxoethyl]-4-methoxy-N-phenylbenzamide
CID 22570010
[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] acetate
CID 798609
N-(3-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 4212038
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)acetamide
CID 113167717
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenoxyphenyl)methanesulfonamide
CID 30266355
N-(4-fluorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2899307
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-N-phenylacetamide
CID 113167136

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate?
The IUPAC name of [4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate (CID 22570066) is [4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(F)cc3S(C)(=O)=O)CC2)c2ccccc2)cc1.
What is the InChIKey of [4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate?
The InChIKey is GAXAWQXIOSCHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O6S/c1-20(33)38-24-11-8-21(9-12-24)28(35)32(23-6-4-3-5-7-23)19-27(34)31-16-14-30(15-17-31)25-13-10-22(29)18-26(25)39(2,36)37/h3-13,18H,14-17,19H2,1-2H3.
What are the key properties of [4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate?
[4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate has a molecular weight of 553.61 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]-phenylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 22570066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).