1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one

C14H15F3N2O3S — CID 166405977

IUPAC1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H15F3N2O3S/c1-2-13(20)18-6-8-19(9-7-18)23(21,22)12-5-3-4-11(10-12)14(15,16)17/h2-5,10H,1,6-9H2
InChIKeyWOFGNTNYZOEVSJ-UHFFFAOYSA-N
MW348.35 g/mol
LogP1.72
Rot. Bonds3

About 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one

1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 166405977) has the molecular formula C14H15F3N2O3S and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID166405977
Molecular FormulaC14H15F3N2O3S
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC Name1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H15F3N2O3S/c1-2-13(20)18-6-8-19(9-7-18)23(21,22)12-5-3-4-11(10-12)14(15,16)17/h2-5,10H,1,6-9H2
InChIKeyWOFGNTNYZOEVSJ-UHFFFAOYSA-N
XLogP1.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
(2R)-2-amino-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265690
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
thiophen-2-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 2441230
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
(2,3-dichlorophenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26870266
2-(2-chlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 52897146
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 78780067
1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 138531753
naphthalen-1-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26204474
2-(2-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 2664294
1-(2-chloroprop-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 78818186

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 166405977) is 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is WOFGNTNYZOEVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3S/c1-2-13(20)18-6-8-19(9-7-18)23(21,22)12-5-3-4-11(10-12)14(15,16)17/h2-5,10H,1,6-9H2.
What are the key properties of 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 348.35 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166405977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).