4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one

C20H22BrFN2O4S — CID 4812341

IUPAC4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H22BrFN2O4S/c21-16-7-9-17(10-8-16)28-15-3-6-20(25)23-11-13-24(14-12-23)29(26,27)19-5-2-1-4-18(19)22/h1-2,4-5,7-10H,3,6,11-15H2
InChIKeyZRMSTTBSKLKVGC-UHFFFAOYSA-N
MW485.38 g/mol
LogP3.28
Rot. Bonds7

About 4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one

4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 4812341) has the molecular formula C20H22BrFN2O4S and a molecular weight of 485.38 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID4812341
Molecular FormulaC20H22BrFN2O4S
Molecular Weight485.38 g/mol
Exact Mass484.05
IUPAC Name4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H22BrFN2O4S/c21-16-7-9-17(10-8-16)28-15-3-6-20(25)23-11-13-24(14-12-23)29(26,27)19-5-2-1-4-18(19)22/h1-2,4-5,7-10H,3,6,11-15H2
InChIKeyZRMSTTBSKLKVGC-UHFFFAOYSA-N
XLogP3.28
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 18777532
2-(4-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4816176
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55403436
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 24537678
3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704449
1-(4-bromophenyl)sulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 2128103
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
CID 108569120
tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate
CID 9046993
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 24687869
4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 16552672

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 4812341) is 4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one is O=C(CCCOc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is ZRMSTTBSKLKVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O4S/c21-16-7-9-17(10-8-16)28-15-3-6-20(25)23-11-13-24(14-12-23)29(26,27)19-5-2-1-4-18(19)22/h1-2,4-5,7-10H,3,6,11-15H2.
What are the key properties of 4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 485.38 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 4812341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).