1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine

C17H20ClF3N2O2S — CID 56512842

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C2C=CCCC2)CC1
InChIInChI=1S/C17H20ClF3N2O2S/c18-16-7-6-14(12-15(16)17(19,20)21)26(24,25)23-10-8-22(9-11-23)13-4-2-1-3-5-13/h2,4,6-7,12-13H,1,3,5,8-11H2
InChIKeyKJELFRSKMDJEBW-UHFFFAOYSA-N
MW408.87 g/mol
LogP3.77
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine (PubChem CID 56512842) has the molecular formula C17H20ClF3N2O2S and a molecular weight of 408.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine
PubChem CID56512842
Molecular FormulaC17H20ClF3N2O2S
Molecular Weight408.87 g/mol
Exact Mass408.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C2C=CCCC2)CC1
InChIInChI=1S/C17H20ClF3N2O2S/c18-16-7-6-14(12-15(16)17(19,20)21)26(24,25)23-10-8-22(9-11-23)13-4-2-1-3-5-13/h2,4,6-7,12-13H,1,3,5,8-11H2
InChIKeyKJELFRSKMDJEBW-UHFFFAOYSA-N
XLogP3.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 53.77
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

1-cyclohex-2-en-1-yl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 56513505
1-cyclohex-2-en-1-yl-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 56574060
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119963752
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 24517550
1-(3-chlorophenyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 2462968
(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962514
(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]sulfonyl-4-ethylpiperazine;hydrochloride
CID 17390369
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 90589940
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984003
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971920
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963008

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine (CID 56512842) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C2C=CCCC2)CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine?
The InChIKey is KJELFRSKMDJEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O2S/c18-16-7-6-14(12-15(16)17(19,20)21)26(24,25)23-10-8-22(9-11-23)13-4-2-1-3-5-13/h2,4,6-7,12-13H,1,3,5,8-11H2.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine has a molecular weight of 408.87 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-cyclohex-2-en-1-ylpiperazine is sourced from PubChem (CID 56512842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).