1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C20H22BrFN2O3S — CID 37404700

IUPAC1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H22BrFN2O3S/c21-17-3-7-19(8-4-17)28(26,27)14-13-23-9-11-24(12-10-23)20(25)15-16-1-5-18(22)6-2-16/h1-8H,9-15H2
InChIKeyISPMPMXBIGEHLT-UHFFFAOYSA-N
MW469.38 g/mol
LogP2.75
Rot. Bonds6

About 1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 37404700) has the molecular formula C20H22BrFN2O3S and a molecular weight of 469.38 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID37404700
Molecular FormulaC20H22BrFN2O3S
Molecular Weight469.38 g/mol
Exact Mass468.05
IUPAC Name1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H22BrFN2O3S/c21-17-3-7-19(8-4-17)28(26,27)14-13-23-9-11-24(12-10-23)20(25)15-16-1-5-18(22)6-2-16/h1-8H,9-15H2
InChIKeyISPMPMXBIGEHLT-UHFFFAOYSA-N
XLogP2.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63395536
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 43251745
1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane
CID 43162521
2-(4-fluorophenyl)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110412042
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-[4-(2-bromophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 113079351
4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119402390
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 37404080
2-(4-fluorophenyl)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 63239769

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 37404700) is 1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is ISPMPMXBIGEHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O3S/c21-17-3-7-19(8-4-17)28(26,27)14-13-23-9-11-24(12-10-23)20(25)15-16-1-5-18(22)6-2-16/h1-8H,9-15H2.
What are the key properties of 1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 469.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 37404700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).