1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one

C15H20BrFN2O3S — CID 75447544

IUPAC1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
SMILESCC(CC(=O)N1CCN(S(=O)(=O)CBr)CC1)c1ccc(F)cc1
InChIInChI=1S/C15H20BrFN2O3S/c1-12(13-2-4-14(17)5-3-13)10-15(20)18-6-8-19(9-7-18)23(21,22)11-16/h2-5,12H,6-11H2,1H3
InChIKeyAMXKHHPUEFXWDE-UHFFFAOYSA-N
MW407.31 g/mol
LogP2.15
Rot. Bonds5

About 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one

1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one (PubChem CID 75447544) has the molecular formula C15H20BrFN2O3S and a molecular weight of 407.31 g/mol. Its IUPAC name is 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
PubChem CID75447544
Molecular FormulaC15H20BrFN2O3S
Molecular Weight407.31 g/mol
Exact Mass406.04
IUPAC Name1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
SMILESCC(CC(=O)N1CCN(S(=O)(=O)CBr)CC1)c1ccc(F)cc1
InChIInChI=1S/C15H20BrFN2O3S/c1-12(13-2-4-14(17)5-3-13)10-15(20)18-6-8-19(9-7-18)23(21,22)11-16/h2-5,12H,6-11H2,1H3
InChIKeyAMXKHHPUEFXWDE-UHFFFAOYSA-N
XLogP2.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one
CID 55940839
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 83084266
3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55923966
1-(4-benzoylpiperazin-1-yl)-3-(4-fluorophenyl)butan-1-one
CID 110352133
3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid
CID 138038194
2-[1-[3-(4-fluorophenyl)butanoyl]piperidin-4-yl]acetic acid
CID 119178715
3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
CID 55924108
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 55919453
N-cyclopropyl-2-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]-2-oxoacetamide
CID 55923503
N-cyclohexyl-4-[3-(4-fluorophenyl)butanoyl]piperazine-1-carboxamide
CID 110352147
3-(4-fluorophenyl)-1-(1,2,5-triazaspiro[2.3]hex-1-en-5-yl)butan-1-one
CID 139018033
3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one?
The IUPAC name of 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one (CID 75447544) is 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one is CC(CC(=O)N1CCN(S(=O)(=O)CBr)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one?
The InChIKey is AMXKHHPUEFXWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O3S/c1-12(13-2-4-14(17)5-3-13)10-15(20)18-6-8-19(9-7-18)23(21,22)11-16/h2-5,12H,6-11H2,1H3.
What are the key properties of 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one?
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one has a molecular weight of 407.31 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 75447544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).