ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate

C24H34N2O5S — CID 91399411

IUPACethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
SMILESCC.CC(Cc1ccccc1)(C(=O)NO)S(=O)ON1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C22H28N2O5S.C2H6/c1-22(21(25)23-26,16-18-8-4-2-5-9-18)30(27)29-24-14-12-20(13-15-24)28-17-19-10-6-3-7-11-19;1-2/h2-11,20,26H,12-17H2,1H3,(H,23,25);1-2H3
InChIKeyDPVIUPXBHUGASP-UHFFFAOYSA-N
MW462.61 g/mol
LogP3.80
Rot. Bonds9

About ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate

ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate (PubChem CID 91399411) has the molecular formula C24H34N2O5S and a molecular weight of 462.61 g/mol. Its IUPAC name is ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate.

Molecular Properties

Compound Nameethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
PubChem CID91399411
Molecular FormulaC24H34N2O5S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC Nameethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
SMILESCC.CC(Cc1ccccc1)(C(=O)NO)S(=O)ON1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C22H28N2O5S.C2H6/c1-22(21(25)23-26,16-18-8-4-2-5-9-18)30(27)29-24-14-12-20(13-15-24)28-17-19-10-6-3-7-11-19;1-2/h2-11,20,26H,12-17H2,1H3,(H,23,25);1-2H3
InChIKeyDPVIUPXBHUGASP-UHFFFAOYSA-N
XLogP3.80
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 53.80
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

(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 18723052
[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate
CID 18723088
ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate
CID 97308855
[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 18723095
N-methyl-4-phenylmethoxypiperidine-1-carboxamide
CID 131216132
2-amino-2-phenyl-1-(4-phenylmethoxypiperidin-1-yl)propan-1-one
CID 120587581
N-[(1-acetylpiperidin-4-yl)methyl]-4-phenylmethoxypiperidine-1-carboxamide
CID 136524004
methyl 2-(4-phenylmethoxypiperidin-1-yl)benzoate
CID 139942928
1-(4-phenylmethoxycyclohexyl)butan-2-one
CID 91074255
4-(4-phenylmethoxycyclohexyl)butan-2-one
CID 67412875
4-phenylmethoxyazepane-1-carboxylic acid
CID 77320736
(4-propylcyclohexyl)oxymethylbenzene
CID 147199890

Frequently Asked Questions

What is the IUPAC name of ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate?
The IUPAC name of ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate (CID 91399411) is ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate.
What is the SMILES notation for ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate?
The canonical SMILES for ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate is CC.CC(Cc1ccccc1)(C(=O)NO)S(=O)ON1CCC(OCc2ccccc2)CC1.
What is the InChIKey of ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate?
The InChIKey is DPVIUPXBHUGASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S.C2H6/c1-22(21(25)23-26,16-18-8-4-2-5-9-18)30(27)29-24-14-12-20(13-15-24)28-17-19-10-6-3-7-11-19;1-2/h2-11,20,26H,12-17H2,1H3,(H,23,25);1-2H3.
What are the key properties of ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate?
ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate has a molecular weight of 462.61 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-phenylmethoxypiperidin-1-yl) 1-(hydroxyamino)-2-methyl-1-oxo-3-phenylpropane-2-sulfinate is sourced from PubChem (CID 91399411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).