[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate

C14H16BrFN2O5S — CID 36791037

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESCS(=O)(=O)N1CCN(C(=O)COC(=O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H16BrFN2O5S/c1-24(21,22)18-6-4-17(5-7-18)13(19)9-23-14(20)11-8-10(15)2-3-12(11)16/h2-3,8H,4-7,9H2,1H3
InChIKeyGEMCQHOMYQOUQU-UHFFFAOYSA-N
MW423.26 g/mol
LogP0.85
Rot. Bonds4

About [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate (PubChem CID 36791037) has the molecular formula C14H16BrFN2O5S and a molecular weight of 423.26 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
PubChem CID36791037
Molecular FormulaC14H16BrFN2O5S
Molecular Weight423.26 g/mol
Exact Mass421.99
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESCS(=O)(=O)N1CCN(C(=O)COC(=O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H16BrFN2O5S/c1-24(21,22)18-6-4-17(5-7-18)13(19)9-23-14(20)11-8-10(15)2-3-12(11)16/h2-3,8H,4-7,9H2,1H3
InChIKeyGEMCQHOMYQOUQU-UHFFFAOYSA-N
XLogP0.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 55339040
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803650
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 35429062
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 55454235
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18202293
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563381
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 27912347
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925040
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149290
(5-bromo-2-chlorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 17249306
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 35434056

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate (CID 36791037) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate is CS(=O)(=O)N1CCN(C(=O)COC(=O)c2cc(Br)ccc2F)CC1.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The InChIKey is GEMCQHOMYQOUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O5S/c1-24(21,22)18-6-4-17(5-7-18)13(19)9-23-14(20)11-8-10(15)2-3-12(11)16/h2-3,8H,4-7,9H2,1H3.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate has a molecular weight of 423.26 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 36791037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).