2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one

C21H23F3N2O3S — CID 55337932

IUPAC2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H23F3N2O3S/c1-2-19(16-6-4-3-5-7-16)20(27)25-12-14-26(15-13-25)30(28,29)18-10-8-17(9-11-18)21(22,23)24/h3-11,19H,2,12-15H2,1H3
InChIKeyRWPGDGUOMBVSFL-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.73
Rot. Bonds5

About 2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one

2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 55337932) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
PubChem CID55337932
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC Name2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H23F3N2O3S/c1-2-19(16-6-4-3-5-7-16)20(27)25-12-14-26(15-13-25)30(28,29)18-10-8-17(9-11-18)21(22,23)24/h3-11,19H,2,12-15H2,1H3
InChIKeyRWPGDGUOMBVSFL-UHFFFAOYSA-N
XLogP3.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
(2S)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-phenylpentan-1-one
CID 41081879
2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55699558
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 26778544
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125
naphthalen-1-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778582
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887
ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate
CID 55644586
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one (CID 55337932) is 2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one is CCC(C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.
What is the InChIKey of 2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is RWPGDGUOMBVSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c1-2-19(16-6-4-3-5-7-16)20(27)25-12-14-26(15-13-25)30(28,29)18-10-8-17(9-11-18)21(22,23)24/h3-11,19H,2,12-15H2,1H3.
What are the key properties of 2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one?
2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 440.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 55337932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).