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

C19H21BrN2O4S — CID 2712998

IUPAC2-(4-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C19H21BrN2O4S/c1-15-2-8-18(9-3-15)27(24,25)22-12-10-21(11-13-22)19(23)14-26-17-6-4-16(20)5-7-17/h2-9H,10-14H2,1H3
InChIKeyUJSNJPQTROYYLP-UHFFFAOYSA-N
MW453.36 g/mol
LogP2.67
Rot. Bonds5

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

2-(4-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2712998) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2712998
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name2-(4-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C19H21BrN2O4S/c1-15-2-8-18(9-3-15)27(24,25)22-12-10-21(11-13-22)19(23)14-26-17-6-4-16(20)5-7-17/h2-9H,10-14H2,1H3
InChIKeyUJSNJPQTROYYLP-UHFFFAOYSA-N
XLogP2.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(Benzylsulfonyl)piperazin-1-yl]-2-phenoxyethanone
CID 649895
N-Benzyl-N-methyl-4-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethoxy]-benzenesulfonamide
CID 1092878
N-benzyl-4-[2-(4-ethyl-1-piperazinyl)-2-oxoethoxy]-N-methylbenzenesulfonamide
CID 1092921
1-(4-Methylphenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 2747482
1-[4-(4-Bromobenzenesulfonyl)piperazin-1-YL]-2-phenoxyethan-1-one
CID 4207023
1-[4-[4-[2-(4-Bromophenoxy)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 16316867
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 25163150
2-(4-Bromophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2664098
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 26867530
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 26867544
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 25162534
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-phenoxybutanoate
CID 25163329

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 2712998) is 2-(4-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is UJSNJPQTROYYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-15-2-8-18(9-3-15)27(24,25)22-12-10-21(11-13-22)19(23)14-26-17-6-4-16(20)5-7-17/h2-9H,10-14H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(4-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 453.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2712998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).