[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone

C18H20ClF3N2O3S — CID 24517550

IUPAC[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone
SMILESO=C(C1CC=CCC1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H20ClF3N2O3S/c19-16-7-6-14(12-15(16)18(20,21)22)28(26,27)24-10-8-23(9-11-24)17(25)13-4-2-1-3-5-13/h1-2,6-7,12-13H,3-5,8-11H2
InChIKeyVDIVSRNTXKZTKL-UHFFFAOYSA-N
MW436.88 g/mol
LogP3.55
Rot. Bonds3

About [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone

[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone (PubChem CID 24517550) has the molecular formula C18H20ClF3N2O3S and a molecular weight of 436.88 g/mol. Its IUPAC name is [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone
PubChem CID24517550
Molecular FormulaC18H20ClF3N2O3S
Molecular Weight436.88 g/mol
Exact Mass436.08
IUPAC Name[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone
SMILESO=C(C1CC=CCC1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H20ClF3N2O3S/c19-16-7-6-14(12-15(16)18(20,21)22)28(26,27)24-10-8-23(9-11-24)17(25)13-4-2-1-3-5-13/h1-2,6-7,12-13H,3-5,8-11H2
InChIKeyVDIVSRNTXKZTKL-UHFFFAOYSA-N
XLogP3.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925205
(1S,5S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one
CID 98399944
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2532194
N-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide
CID 26870754
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112767876
[(1R)-cyclohex-3-en-1-yl]-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 40818302
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 36928658
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine
CID 56512842
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxamide
CID 18170878
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119963752
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 24537698
1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 46631714

Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone?
The IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone (CID 24517550) is [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone.
What is the SMILES notation for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone?
The canonical SMILES for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone is O=C(C1CC=CCC1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone?
The InChIKey is VDIVSRNTXKZTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N2O3S/c19-16-7-6-14(12-15(16)18(20,21)22)28(26,27)24-10-8-23(9-11-24)17(25)13-4-2-1-3-5-13/h1-2,6-7,12-13H,3-5,8-11H2.
What are the key properties of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone?
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone has a molecular weight of 436.88 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone is sourced from PubChem (CID 24517550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).