3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C20H23BrN2O4S — CID 26865839

IUPAC3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C20H23BrN2O4S/c1-16-5-7-19(8-6-16)28(25,26)23-12-10-22(11-13-23)20(24)9-14-27-18-4-2-3-17(21)15-18/h2-8,15H,9-14H2,1H3
InChIKeyPKNXNOAGKFWSEM-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.06
Rot. Bonds6

About 3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 26865839) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID26865839
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Name3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C20H23BrN2O4S/c1-16-5-7-19(8-6-16)28(25,26)23-12-10-22(11-13-23)20(24)9-14-27-18-4-2-3-17(21)15-18/h2-8,15H,9-14H2,1H3
InChIKeyPKNXNOAGKFWSEM-UHFFFAOYSA-N
XLogP3.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 8924595
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one
CID 4741575
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one
CID 108569435
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 86923266
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761846
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 18280286
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 33267493
1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55564118
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 26865839) is 3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3cccc(Br)c3)CC2)cc1.
What is the InChIKey of 3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is PKNXNOAGKFWSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-16-5-7-19(8-6-16)28(25,26)23-12-10-22(11-13-23)20(24)9-14-27-18-4-2-3-17(21)15-18/h2-8,15H,9-14H2,1H3.
What are the key properties of 3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 467.39 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 26865839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).