4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide

C15H8F5NO5S — CID 57163139

IUPAC4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1ccc(OC(F)F)cc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H8F5NO5S/c16-14(17)25-9-5-6-13(27(23,24)21-8-22)11(7-9)10-3-1-2-4-12(10)26-15(18,19)20/h1-7,14H
InChIKeyZDQXTXYBXLOSJT-UHFFFAOYSA-N
MW409.29 g/mol
LogP3.88
Rot. Bonds6

About 4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide

4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 57163139) has the molecular formula C15H8F5NO5S and a molecular weight of 409.29 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID57163139
Molecular FormulaC15H8F5NO5S
Molecular Weight409.29 g/mol
Exact Mass409.00
IUPAC Name4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1ccc(OC(F)F)cc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H8F5NO5S/c16-14(17)25-9-5-6-13(27(23,24)21-8-22)11(7-9)10-3-1-2-4-12(10)26-15(18,19)20/h1-7,14H
InChIKeyZDQXTXYBXLOSJT-UHFFFAOYSA-N
XLogP3.88
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 57163139) is 4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide is O=C=NS(=O)(=O)c1ccc(OC(F)F)cc1-c1ccccc1OC(F)(F)F.
What is the InChIKey of 4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is ZDQXTXYBXLOSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F5NO5S/c16-14(17)25-9-5-6-13(27(23,24)21-8-22)11(7-9)10-3-1-2-4-12(10)26-15(18,19)20/h1-7,14H.
What are the key properties of 4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide?
4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 409.29 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-(oxomethylidene)-2-[2-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 57163139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).