1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine

C17H24F3NO2S — CID 70913404

IUPAC1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)c(C(C)(C)C)c1
InChIInChI=1S/C17H24F3NO2S/c1-12-7-8-15(14(10-12)16(2,3)4)24(22,23)21-9-5-6-13(11-21)17(18,19)20/h7-8,10,13H,5-6,9,11H2,1-4H3
InChIKeyCLCYJFQUTPVOQR-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.26
Rot. Bonds2

About 1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine

1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine (PubChem CID 70913404) has the molecular formula C17H24F3NO2S and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine
PubChem CID70913404
Molecular FormulaC17H24F3NO2S
Molecular Weight363.45 g/mol
Exact Mass363.15
IUPAC Name1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)c(C(C)(C)C)c1
InChIInChI=1S/C17H24F3NO2S/c1-12-7-8-15(14(10-12)16(2,3)4)24(22,23)21-9-5-6-13(11-21)17(18,19)20/h7-8,10,13H,5-6,9,11H2,1-4H3
InChIKeyCLCYJFQUTPVOQR-UHFFFAOYSA-N
XLogP4.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 61060723
1-(4-bromo-2-fluorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 116528215
(3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 97003316
3-methyl-8-[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylquinoline
CID 36506249
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119032176
1-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpyrazol-3-amine
CID 61125152
4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 61126081
1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 2928083
2-(trifluoromethyl)-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 170459185
3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine
CID 80675434
1-(2,4-dimethylphenyl)sulfonylpiperidin-3-amine
CID 43120028
1-(2-fluoro-5-methylphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62535415

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine (CID 70913404) is 1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine is Cc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)c(C(C)(C)C)c1.
What is the InChIKey of 1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine?
The InChIKey is CLCYJFQUTPVOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO2S/c1-12-7-8-15(14(10-12)16(2,3)4)24(22,23)21-9-5-6-13(11-21)17(18,19)20/h7-8,10,13H,5-6,9,11H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine?
1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine has a molecular weight of 363.45 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-methylphenyl)sulfonyl-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 70913404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).