methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate

C15H18F3NO4S2 — CID 18723295

IUPACmethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCC(Sc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO4S2/c1-23-14(20)10-25(21,22)19-8-6-13(7-9-19)24-12-4-2-11(3-5-12)15(16,17)18/h2-5,13H,6-10H2,1H3
InChIKeyTWXMWXNNUWUPID-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.76
Rot. Bonds5

About methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate

methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate (PubChem CID 18723295) has the molecular formula C15H18F3NO4S2 and a molecular weight of 397.44 g/mol. Its IUPAC name is methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate
PubChem CID18723295
Molecular FormulaC15H18F3NO4S2
Molecular Weight397.44 g/mol
Exact Mass397.06
IUPAC Namemethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCC(Sc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO4S2/c1-23-14(20)10-25(21,22)19-8-6-13(7-9-19)24-12-4-2-11(3-5-12)15(16,17)18/h2-5,13H,6-10H2,1H3
InChIKeyTWXMWXNNUWUPID-UHFFFAOYSA-N
XLogP2.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-Methylphenyl)sulfonylethyl]-4-(trifluoromethyl)piperidine
CID 2822183
Acetic acid;3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-5-ide;palladium(2+);trifluoromethanesulfinate
CID 135032877
(3R)-4-(4-toluenesulfonyl)thiomorpholine-3-carboxylic acid methyl ester
CID 69416803
4-(Methylsulfonyl)-1-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine
CID 71805726
Methyl 2-((1-((3-(trifluoromethyl)benzyl)sulfonyl)pyrrolidin-3-yl)thio)acetate
CID 86264316
methyl [(S)-1-[m-(trifluoromethyl)phenylsulfonyl]-3-pyrrolidinylthio]acetate
CID 99982698
Tert-butyl 4-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine-1-carboxylate
CID 18538712
1-Methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine
CID 18723007
4-[4-[4-(Trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid
CID 18723202
Methyl 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18723312
Tetramethylazanium;2-[4-(trifluoromethyl)phenyl]sulfonylacetate
CID 20086060
1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium
CID 20740652

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate?
The IUPAC name of methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate (CID 18723295) is methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate is COC(=O)CS(=O)(=O)N1CCC(Sc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate?
The InChIKey is TWXMWXNNUWUPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4S2/c1-23-14(20)10-25(21,22)19-8-6-13(7-9-19)24-12-4-2-11(3-5-12)15(16,17)18/h2-5,13H,6-10H2,1H3.
What are the key properties of methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate?
methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate has a molecular weight of 397.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate is sourced from PubChem (CID 18723295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).