[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate

C17H14F2N2O6S — CID 7678098

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F2N2O6S/c1-28-14-7-2-10(8-13(14)21(24)25)16(23)26-9-15(22)20-11-3-5-12(6-4-11)27-17(18)19/h2-8,17H,9H2,1H3,(H,20,22)
InChIKeyYAVJVWQVYKKFOY-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.71
Rot. Bonds8

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7678098) has the molecular formula C17H14F2N2O6S and a molecular weight of 412.37 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7678098
Molecular FormulaC17H14F2N2O6S
Molecular Weight412.37 g/mol
Exact Mass412.05
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F2N2O6S/c1-28-14-7-2-10(8-13(14)21(24)25)16(23)26-9-15(22)20-11-3-5-12(6-4-11)27-17(18)19/h2-8,17H,9H2,1H3,(H,20,22)
InChIKeyYAVJVWQVYKKFOY-UHFFFAOYSA-N
XLogP3.71
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate (CID 7678098) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is YAVJVWQVYKKFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O6S/c1-28-14-7-2-10(8-13(14)21(24)25)16(23)26-9-15(22)20-11-3-5-12(6-4-11)27-17(18)19/h2-8,17H,9H2,1H3,(H,20,22).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 412.37 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7678098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).