2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C19H21BrN2O5S — CID 55863802

IUPAC2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C19H21BrN2O5S/c1-14-2-7-17(23)18(12-14)28(25,26)22-10-8-21(9-11-22)19(24)13-27-16-5-3-15(20)4-6-16/h2-7,12,23H,8-11,13H2,1H3
InChIKeyDISXAONOXUAFSK-UHFFFAOYSA-N
MW469.36 g/mol
LogP2.38
Rot. Bonds5

About 2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 55863802) has the molecular formula C19H21BrN2O5S and a molecular weight of 469.36 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID55863802
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Name2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C19H21BrN2O5S/c1-14-2-7-17(23)18(12-14)28(25,26)22-10-8-21(9-11-22)19(24)13-27-16-5-3-15(20)4-6-16/h2-7,12,23H,8-11,13H2,1H3
InChIKeyDISXAONOXUAFSK-UHFFFAOYSA-N
XLogP2.38
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203630
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
2-(4-bromophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120422
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
2-[4-(4-methylphenyl)phenoxy]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31686501
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 31734856
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 8640845
2-phenoxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 71904260
1-[2-(4-bromophenoxy)acetyl]piperidin-4-one
CID 39451901
[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-(3-propoxyphenyl)methanone
CID 55862657
3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 4740245
N-[2-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 55862646

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 55863802) is 2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is DISXAONOXUAFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O5S/c1-14-2-7-17(23)18(12-14)28(25,26)22-10-8-21(9-11-22)19(24)13-27-16-5-3-15(20)4-6-16/h2-7,12,23H,8-11,13H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 469.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 55863802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).