[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate

C22H25F3N2O4S3 — CID 18723088

IUPAC[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
SMILESCC(Cc1ccccc1)(C(=O)NO)S(=O)ON1CCC(Sc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H25F3N2O4S3/c1-21(20(28)26-29,15-16-5-3-2-4-6-16)34(30)31-27-13-11-18(12-14-27)32-17-7-9-19(10-8-17)33-22(23,24)25/h2-10,18,29H,11-15H2,1H3,(H,26,28)
InChIKeyWAQJKRILCFBLJS-UHFFFAOYSA-N
MW534.65 g/mol
LogP4.96
Rot. Bonds9

About [4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate

[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate (PubChem CID 18723088) has the molecular formula C22H25F3N2O4S3 and a molecular weight of 534.65 g/mol. Its IUPAC name is [4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate.

Molecular Properties

Compound Name[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
PubChem CID18723088
Molecular FormulaC22H25F3N2O4S3
Molecular Weight534.65 g/mol
Exact Mass534.09
IUPAC Name[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
SMILESCC(Cc1ccccc1)(C(=O)NO)S(=O)ON1CCC(Sc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H25F3N2O4S3/c1-21(20(28)26-29,15-16-5-3-2-4-6-16)34(30)31-27-13-11-18(12-14-27)32-17-7-9-19(10-8-17)33-22(23,24)25/h2-10,18,29H,11-15H2,1H3,(H,26,28)
InChIKeyWAQJKRILCFBLJS-UHFFFAOYSA-N
XLogP4.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
CID 91399411
[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate
CID 18723073
(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 18723052
1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine
CID 142009434
ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 159079066
[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 18723095
benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate
CID 59837774
2-phenyl-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone
CID 146008554
N-hydroxy-2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperidin-1-yl]sulfonylacetamide
CID 142009634
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203

Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate?
The IUPAC name of [4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate (CID 18723088) is [4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate.
What is the SMILES notation for [4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate?
The canonical SMILES for [4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate is CC(Cc1ccccc1)(C(=O)NO)S(=O)ON1CCC(Sc2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate?
The InChIKey is WAQJKRILCFBLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4S3/c1-21(20(28)26-29,15-16-5-3-2-4-6-16)34(30)31-27-13-11-18(12-14-27)32-17-7-9-19(10-8-17)33-22(23,24)25/h2-10,18,29H,11-15H2,1H3,(H,26,28).
What are the key properties of [4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate?
[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate has a molecular weight of 534.65 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate is sourced from PubChem (CID 18723088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).