(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate

C21H26N2O5S — CID 18723052

IUPAC(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
SMILESCC(C(=O)NO)(c1ccccc1)S(=O)ON1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C21H26N2O5S/c1-21(20(24)22-25,18-10-6-3-7-11-18)29(26)28-23-14-12-19(13-15-23)27-16-17-8-4-2-5-9-17/h2-11,19,25H,12-16H2,1H3,(H,22,24)
InChIKeyKUHYJOMAVOHAQX-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.68
Rot. Bonds8

About (4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate

(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate (PubChem CID 18723052) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate.

Molecular Properties

Compound Name(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
PubChem CID18723052
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
SMILESCC(C(=O)NO)(c1ccccc1)S(=O)ON1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C21H26N2O5S/c1-21(20(24)22-25,18-10-6-3-7-11-18)29(26)28-23-14-12-19(13-15-23)27-16-17-8-4-2-5-9-17/h2-11,19,25H,12-16H2,1H3,(H,22,24)
InChIKeyKUHYJOMAVOHAQX-UHFFFAOYSA-N
XLogP2.68
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.68
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-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
CID 91399411
[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 18723095
2-amino-2-phenyl-1-(4-phenylmethoxypiperidin-1-yl)propan-1-one
CID 120587581
N-methyl-4-phenylmethoxypiperidine-1-carboxamide
CID 131216132
4-phenylmethoxypiperidine-1-sulfonic acid
CID 174878483
ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate
CID 97308855
[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
CID 18723088
methyl 2-(4-phenylmethoxypiperidin-1-yl)benzoate
CID 139942928
4-phenylmethoxyazepane-1-carboxylic acid
CID 77320736
2-(4-hydroxyphenyl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 78828531
(3S)-N-(2-methylpropyl)-3-phenylmethoxypyrrolidine-1-carboxamide
CID 164638463
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate?
The IUPAC name of (4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate (CID 18723052) is (4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate.
What is the SMILES notation for (4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate?
The canonical SMILES for (4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate is CC(C(=O)NO)(c1ccccc1)S(=O)ON1CCC(OCc2ccccc2)CC1.
What is the InChIKey of (4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate?
The InChIKey is KUHYJOMAVOHAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-21(20(24)22-25,18-10-6-3-7-11-18)29(26)28-23-14-12-19(13-15-23)27-16-17-8-4-2-5-9-17/h2-11,19,25H,12-16H2,1H3,(H,22,24).
What are the key properties of (4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate?
(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate has a molecular weight of 418.52 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate is sourced from PubChem (CID 18723052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).