[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate

C20H21FN2O5S — CID 9018141

IUPAC[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H21FN2O5S/c1-15-6-8-16(9-7-15)20(25)28-14-19(24)22-10-12-23(13-11-22)29(26,27)18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3
InChIKeyXCOLZFSFJQOAMG-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.82
Rot. Bonds5

About [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate

[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate (PubChem CID 9018141) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
PubChem CID9018141
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H21FN2O5S/c1-15-6-8-16(9-7-15)20(25)28-14-19(24)22-10-12-23(13-11-22)29(26,27)18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3
InChIKeyXCOLZFSFJQOAMG-UHFFFAOYSA-N
XLogP1.82
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 9290494
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9199973
cis-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230291
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 71904240
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536
2-(2-ethoxyphenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4812335
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 27912347
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 6214204
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55403436
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312799
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528254
methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
CID 18201955

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate (CID 9018141) is [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is XCOLZFSFJQOAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-15-6-8-16(9-7-15)20(25)28-14-19(24)22-10-12-23(13-11-22)29(26,27)18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3.
What are the key properties of [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate?
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate has a molecular weight of 420.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 9018141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).