N-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide

C16H13F2N3O4S — CID 18287902

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide
SMILESO=C(CO/N=C/c1ccccc1[N+](=O)[O-])Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H13F2N3O4S/c17-16(18)26-13-7-5-12(6-8-13)20-15(22)10-25-19-9-11-3-1-2-4-14(11)21(23)24/h1-9,16H,10H2,(H,20,22)/b19-9+
InChIKeyJDJGNGMAHNRYBP-DJKKODMXSA-N
MW381.36 g/mol
LogP3.90
Rot. Bonds8

About N-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide (PubChem CID 18287902) has the molecular formula C16H13F2N3O4S and a molecular weight of 381.36 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide
PubChem CID18287902
Molecular FormulaC16H13F2N3O4S
Molecular Weight381.36 g/mol
Exact Mass381.06
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide
SMILESO=C(CO/N=C/c1ccccc1[N+](=O)[O-])Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H13F2N3O4S/c17-16(18)26-13-7-5-12(6-8-13)20-15(22)10-25-19-9-11-3-1-2-4-14(11)21(23)24/h1-9,16H,10H2,(H,20,22)/b19-9+
InChIKeyJDJGNGMAHNRYBP-DJKKODMXSA-N
XLogP3.90
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 7966184
2-[(Z)-(2-bromophenyl)methylideneamino]oxy-N-(4-fluorophenyl)acetamide
CID 7670659
N-(4-fluorophenyl)-2-[(Z)-(2-methylphenyl)methylideneamino]oxyacetamide
CID 7670162
N-(4-fluorophenyl)-2-[(Z)-(3-nitrophenyl)methylideneamino]oxyacetamide
CID 7919493
N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-fluorophenoxy)acetamide
CID 2326558
N-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]oxyacetamide
CID 3953634
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533920
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-fluoroanilino)acetamide
CID 9099106
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 42964430
N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide
CID 9081598

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide (CID 18287902) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide is O=C(CO/N=C/c1ccccc1[N+](=O)[O-])Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide?
The InChIKey is JDJGNGMAHNRYBP-DJKKODMXSA-N. The full InChI is InChI=1S/C16H13F2N3O4S/c17-16(18)26-13-7-5-12(6-8-13)20-15(22)10-25-19-9-11-3-1-2-4-14(11)21(23)24/h1-9,16H,10H2,(H,20,22)/b19-9+.
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide has a molecular weight of 381.36 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(E)-(2-nitrophenyl)methylideneamino]oxyacetamide is sourced from PubChem (CID 18287902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).