[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate

C15H18F3NO4S — CID 68644141

IUPAC[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO4S/c1-11(20)23-10-12-6-4-5-9-19(12)24(21,22)14-8-3-2-7-13(14)15(16,17)18/h2-3,7-8,12H,4-6,9-10H2,1H3
InChIKeyPKKOTTGHUDBVSR-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.81
Rot. Bonds4

About [1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate

[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate (PubChem CID 68644141) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is [1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate
PubChem CID68644141
Molecular FormulaC15H18F3NO4S
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Name[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO4S/c1-11(20)23-10-12-6-4-5-9-19(12)24(21,22)14-8-3-2-7-13(14)15(16,17)18/h2-3,7-8,12H,4-6,9-10H2,1H3
InChIKeyPKKOTTGHUDBVSR-UHFFFAOYSA-N
XLogP2.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 63766584
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-amine
CID 43123375
1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one
CID 68644078
(2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 97000881
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 60519923
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 2384446
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451
methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride
CID 160841994
(2-amino-2-oxoethyl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2484237
methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119969576

Frequently Asked Questions

What is the IUPAC name of [1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate?
The IUPAC name of [1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate (CID 68644141) is [1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate.
What is the SMILES notation for [1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate?
The canonical SMILES for [1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate is CC(=O)OCC1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of [1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate?
The InChIKey is PKKOTTGHUDBVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4S/c1-11(20)23-10-12-6-4-5-9-19(12)24(21,22)14-8-3-2-7-13(14)15(16,17)18/h2-3,7-8,12H,4-6,9-10H2,1H3.
What are the key properties of [1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate?
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate has a molecular weight of 365.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate is sourced from PubChem (CID 68644141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).