3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one

C17H23FN2O4S — CID 110611427

IUPAC3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCN(C(=O)CCc2ccccc2F)CC1
InChIInChI=1S/C17H23FN2O4S/c1-25(23,24)13-8-17(22)20-11-9-19(10-12-20)16(21)7-6-14-4-2-3-5-15(14)18/h2-5H,6-13H2,1H3
InChIKeyBBIZUKJRONZGQJ-UHFFFAOYSA-N
MW370.45 g/mol
LogP0.86
Rot. Bonds6

About 3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one

3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one (PubChem CID 110611427) has the molecular formula C17H23FN2O4S and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one
PubChem CID110611427
Molecular FormulaC17H23FN2O4S
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC Name3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCN(C(=O)CCc2ccccc2F)CC1
InChIInChI=1S/C17H23FN2O4S/c1-25(23,24)13-8-17(22)20-11-9-19(10-12-20)16(21)7-6-14-4-2-3-5-15(14)18/h2-5H,6-13H2,1H3
InChIKeyBBIZUKJRONZGQJ-UHFFFAOYSA-N
XLogP0.86
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 110799513
4-[3-(2-fluorophenyl)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110421664
1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429043
3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110603278
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110611618
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429270
3-(2-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]propan-1-one
CID 95351563
3-(2-fluorophenyl)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429151
4-[3-(2-fluorophenyl)propanoyl]-1-methylpiperazin-2-one
CID 110708111
1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 112534879
3-(2-fluorophenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 110603269

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one (CID 110611427) is 3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one is CS(=O)(=O)CCC(=O)N1CCN(C(=O)CCc2ccccc2F)CC1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one?
The InChIKey is BBIZUKJRONZGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4S/c1-25(23,24)13-8-17(22)20-11-9-19(10-12-20)16(21)7-6-14-4-2-3-5-15(14)18/h2-5H,6-13H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one?
3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one has a molecular weight of 370.45 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110611427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).