[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate

C18H16F2N2O6S — CID 46519407

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C18H16F2N2O6S/c1-10(28-17(24)11-3-6-13(7-4-11)29-18(19)20)16(23)21-14-9-12(22(25)26)5-8-15(14)27-2/h3-10,18H,1-2H3,(H,21,23)
InChIKeyHWYNIUHVFAROGA-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.10
Rot. Bonds8

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate (PubChem CID 46519407) has the molecular formula C18H16F2N2O6S and a molecular weight of 426.40 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
PubChem CID46519407
Molecular FormulaC18H16F2N2O6S
Molecular Weight426.40 g/mol
Exact Mass426.07
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C18H16F2N2O6S/c1-10(28-17(24)11-3-6-13(7-4-11)29-18(19)20)16(23)21-14-9-12(22(25)26)5-8-15(14)27-2/h3-10,18H,1-2H3,(H,21,23)
InChIKeyHWYNIUHVFAROGA-UHFFFAOYSA-N
XLogP4.10
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.10
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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Related Compounds

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 55504915
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702405
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2117709
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 55314600
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 42935829
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495314
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 2636175
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504367
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515081

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate (CID 46519407) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1ccc(SC(F)F)cc1.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
The InChIKey is HWYNIUHVFAROGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O6S/c1-10(28-17(24)11-3-6-13(7-4-11)29-18(19)20)16(23)21-14-9-12(22(25)26)5-8-15(14)27-2/h3-10,18H,1-2H3,(H,21,23).
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate has a molecular weight of 426.40 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 46519407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).