ChemFOnt: Showing chemical card for N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide (CFc000223954)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:01 UTC

Chemfont ID

CFc000223954

Molecule Identification

Common Name

N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide

Definition

N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulfonamide belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulfonamide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[4-Acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulphonamide	Generator
4'-Acetyl-2'-(2,4-difluorophenoxy)methanesulfonanilide	MeSH

Chemical Formula

C₁₅H₁₃F₂NO₄S

Average Molecular Weight

341.33

Monoisotopic Molecular Weight

341.053335403

IUPAC Name

N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulfonamide

Traditional Name

N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulfonamide

CAS Registry Number

Not Available

SMILES

CC(=O)C1=CC(OC2=C(F)C=C(F)C=C2)=C(NS(C)(=O)=O)C=C1

InChI Identifier

InChI=1S/C15H13F2NO4S/c1-9(19)10-3-5-13(18-23(2,20)21)15(7-10)22-14-6-4-11(16)8-12(14)17/h3-8,18H,1-2H3

InChI Key

DIIYLGZNZGPXRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Alkyl-phenylketone
Diaryl ether
Sulfanilide
Acetophenone
Phenylketone
Phenoxy compound
Phenol ether
Aryl ketone
Aryl alkyl ketone
Benzoyl
Fluorobenzene
Halobenzene
Organic sulfonic acid amide
Organosulfonic acid amide
Aryl fluoride
Aryl halide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Ketone
Ether
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	2.69	ALOGPS
logP	1.69	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.06	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.82 m³·mol⁻¹	ChemAxon
Polarizability	31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244418

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

143832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide (CFc000223954)

MOL for CFc000223954 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

3D MOL for CFc000223954 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

3D SDF for CFc000223954 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

3D-SDF for CFc000223954 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

PDB for CFc000223954 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

3D PDB for CFc000223954 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

SMILES for CFc000223954 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

INCHI for CFc000223954 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

Structure for CFc000223954 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)

3D Structure for CFc000223954 (N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide)