[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate

C20H21FN2O5S — CID 9290494

IUPAC[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C20H21FN2O5S/c1-15-5-4-6-16(13-15)20(25)28-14-19(24)22-9-11-23(12-10-22)29(26,27)18-8-3-2-7-17(18)21/h2-8,13H,9-12,14H2,1H3
InChIKeyNOCVFGVEAGXAKB-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.82
Rot. Bonds5

About [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate

[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate (PubChem CID 9290494) 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] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate
PubChem CID9290494
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C20H21FN2O5S/c1-15-5-4-6-16(13-15)20(25)28-14-19(24)22-9-11-23(12-10-22)29(26,27)18-8-3-2-7-17(18)21/h2-8,13H,9-12,14H2,1H3
InChIKeyNOCVFGVEAGXAKB-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

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Related Compounds

[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 9018141
[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-(2-ethoxyphenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4812335
2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7601296
N-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-3-methylbenzamide
CID 3218814
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55403436
4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8659990
methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
CID 18201955
(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4812279
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 6214204

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate (CID 9290494) is [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1.
What is the InChIKey of [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is NOCVFGVEAGXAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-15-5-4-6-16(13-15)20(25)28-14-19(24)22-9-11-23(12-10-22)29(26,27)18-8-3-2-7-17(18)21/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate?
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-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] 3-methylbenzoate is sourced from PubChem (CID 9290494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).