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

C14H20F2NO5PS — CID 72711291

IUPAC2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxy-N-methylacetamide
SMILESCCOP(=O)(OCC)C(SCC(=O)N(C)O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H20F2NO5PS/c1-4-21-23(20,22-5-2)14(24-9-13(18)17(3)19)10-6-7-11(15)12(16)8-10/h6-8,14,19H,4-5,9H2,1-3H3
InChIKeyNDIPPDHVPYRLCQ-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.81
Rot. Bonds9

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

2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxy-N-methylacetamide (PubChem CID 72711291) has the molecular formula C14H20F2NO5PS and a molecular weight of 383.35 g/mol. Its IUPAC name is 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxy-N-methylacetamide.

Molecular Properties

Compound Name2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxy-N-methylacetamide
PubChem CID72711291
Molecular FormulaC14H20F2NO5PS
Molecular Weight383.35 g/mol
Exact Mass383.08
IUPAC Name2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxy-N-methylacetamide
SMILESCCOP(=O)(OCC)C(SCC(=O)N(C)O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H20F2NO5PS/c1-4-21-23(20,22-5-2)14(24-9-13(18)17(3)19)10-6-7-11(15)12(16)8-10/h6-8,14,19H,4-5,9H2,1-3H3
InChIKeyNDIPPDHVPYRLCQ-UHFFFAOYSA-N
XLogP3.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxy-N-methylacetamide?
The IUPAC name of 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxy-N-methylacetamide (CID 72711291) is 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxy-N-methylacetamide.
What is the SMILES notation for 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxy-N-methylacetamide?
The canonical SMILES for 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxy-N-methylacetamide is CCOP(=O)(OCC)C(SCC(=O)N(C)O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxy-N-methylacetamide?
The InChIKey is NDIPPDHVPYRLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2NO5PS/c1-4-21-23(20,22-5-2)14(24-9-13(18)17(3)19)10-6-7-11(15)12(16)8-10/h6-8,14,19H,4-5,9H2,1-3H3.
What are the key properties of 2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxy-N-methylacetamide?
2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxy-N-methylacetamide has a molecular weight of 383.35 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 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-hydroxy-N-methylacetamide is sourced from PubChem (CID 72711291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).