[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate

C16H21F3N2O4S2 — CID 18723073

IUPAC[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate
SMILESCC(C)(C(=O)NO)S(=O)ON1CCC(Sc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3N2O4S2/c1-15(2,14(22)20-23)27(24)25-21-9-7-13(8-10-21)26-12-5-3-11(4-6-12)16(17,18)19/h3-6,13,23H,7-10H2,1-2H3,(H,20,22)
InChIKeyJIUUZHSNLJXWAE-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.14
Rot. Bonds6

About [4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate

[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate (PubChem CID 18723073) has the molecular formula C16H21F3N2O4S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is [4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate.

Molecular Properties

Compound Name[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate
PubChem CID18723073
Molecular FormulaC16H21F3N2O4S2
Molecular Weight426.48 g/mol
Exact Mass426.09
IUPAC Name[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate
SMILESCC(C)(C(=O)NO)S(=O)ON1CCC(Sc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3N2O4S2/c1-15(2,14(22)20-23)27(24)25-21-9-7-13(8-10-21)26-12-5-3-11(4-6-12)16(17,18)19/h3-6,13,23H,7-10H2,1-2H3,(H,20,22)
InChIKeyJIUUZHSNLJXWAE-UHFFFAOYSA-N
XLogP3.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate
CID 91501962
[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
CID 18723088
ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 159079066
N-hydroxy-2-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylphenyl]butanamide
CID 59096974
1-cyclohexylsulfanyl-4-(trifluoromethyl)benzene
CID 59882106
[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 18723095
(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 18723052
ethane;[4-(1-methylpiperidin-4-yl)sulfanylphenyl] trifluoromethanesulfonate
CID 142266575
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
[4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174544278
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655

Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate?
The IUPAC name of [4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate (CID 18723073) is [4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate.
What is the SMILES notation for [4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate?
The canonical SMILES for [4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate is CC(C)(C(=O)NO)S(=O)ON1CCC(Sc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate?
The InChIKey is JIUUZHSNLJXWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S2/c1-15(2,14(22)20-23)27(24)25-21-9-7-13(8-10-21)26-12-5-3-11(4-6-12)16(17,18)19/h3-6,13,23H,7-10H2,1-2H3,(H,20,22).
What are the key properties of [4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate?
[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate has a molecular weight of 426.48 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate is sourced from PubChem (CID 18723073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).