2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide

C13H18F2NO5PS — CID 72711297

IUPAC2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide
SMILESCCOP(=O)(OCC)C(SCC(=O)NO)c1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2NO5PS/c1-3-20-22(19,21-4-2)13(23-8-12(17)16-18)9-5-6-10(14)11(15)7-9/h5-7,13,18H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyIRXLKJVRJRPBGH-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.47
Rot. Bonds9

About 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide

2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide (PubChem CID 72711297) has the molecular formula C13H18F2NO5PS and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide
PubChem CID72711297
Molecular FormulaC13H18F2NO5PS
Molecular Weight369.33 g/mol
Exact Mass369.06
IUPAC Name2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide
SMILESCCOP(=O)(OCC)C(SCC(=O)NO)c1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2NO5PS/c1-3-20-22(19,21-4-2)13(23-8-12(17)16-18)9-5-6-10(14)11(15)7-9/h5-7,13,18H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyIRXLKJVRJRPBGH-UHFFFAOYSA-N
XLogP3.47
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.47
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid
CID 72711518
4-[(R)-amino(diethoxyphosphoryl)methyl]-2-fluorophenol
CID 171192048
(R)-diethoxyphosphoryl-(3-fluoro-4-methylphenyl)methanamine
CID 171192177
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
1-(3,4-difluorophenyl)-1-ethoxypentan-2-one
CID 83226108
ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
CID 51888823
methyl 2-(3,4-difluorophenyl)-2-(ethylamino)acetate
CID 60787024
2-chloro-4-[(S)-diethoxyphosphoryl(fluoro)methyl]-1-fluorobenzene
CID 125499991
[butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate
CID 118732312
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 8795097
(R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
CID 171192259
ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
CID 66287955

Frequently Asked Questions

What is the IUPAC name of 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide?
The IUPAC name of 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide (CID 72711297) is 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide.
What is the SMILES notation for 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide?
The canonical SMILES for 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide is CCOP(=O)(OCC)C(SCC(=O)NO)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide?
The InChIKey is IRXLKJVRJRPBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2NO5PS/c1-3-20-22(19,21-4-2)13(23-8-12(17)16-18)9-5-6-10(14)11(15)7-9/h5-7,13,18H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide?
2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide has a molecular weight of 369.33 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide is sourced from PubChem (CID 72711297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).