2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone

C20H23BrN2O5S — CID 2664098

IUPAC2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H23BrN2O5S/c1-2-27-17-7-9-19(10-8-17)29(25,26)23-13-11-22(12-14-23)20(24)15-28-18-5-3-16(21)4-6-18/h3-10H,2,11-15H2,1H3
InChIKeyXYTIRNCRQLQOFO-UHFFFAOYSA-N
MW483.38 g/mol
LogP2.76
Rot. Bonds7

About 2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone

2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2664098) has the molecular formula C20H23BrN2O5S and a molecular weight of 483.38 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2664098
Molecular FormulaC20H23BrN2O5S
Molecular Weight483.38 g/mol
Exact Mass482.05
IUPAC Name2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H23BrN2O5S/c1-2-27-17-7-9-19(10-8-17)29(25,26)23-13-11-22(12-14-23)20(24)15-28-18-5-3-16(21)4-6-18/h3-10H,2,11-15H2,1H3
InChIKeyXYTIRNCRQLQOFO-UHFFFAOYSA-N
XLogP2.76
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-{[4-(4-Bromophenoxy)phenyl]sulfonyl}morpholine
CID 1257549
1-(4-Acetylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone
CID 2403087
2-(4-Bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2712998
4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide
CID 3156718
4-(2-morpholin-4-yl-2-oxoethoxy)-N-propylbenzenesulfonamide
CID 3156765
1-[4-(4-Bromobenzenesulfonyl)piperazin-1-YL]-2-phenoxyethan-1-one
CID 4207023
1-[2-(4-Bromophenoxy)ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 16325191
1-[4-[2-(4-Bromophenoxy)-1-oxoethyl]-1-piperazinyl]-2-(4-methoxyphenoxy)ethanone
CID 3244473
4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]-N-propan-2-ylbenzenesulfonamide
CID 1090425
N-sec-Butyl-4-[2-(4-ethyl-piperazin-1-yl)-2-oxo-ethoxy]-benzenesulfonamide
CID 3156694
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 25162534
N-Isopropyl-4-[2-(4-methylpiperazin-1-YL)-2-oxoethoxy]benzenesulfonamide
CID 1084701

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone (CID 2664098) is 2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is XYTIRNCRQLQOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5S/c1-2-27-17-7-9-19(10-8-17)29(25,26)23-13-11-22(12-14-23)20(24)15-28-18-5-3-16(21)4-6-18/h3-10H,2,11-15H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 483.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2664098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).