ChemFOnt: Showing chemical card for {[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid (CFc000161060)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:02 UTC

Chemfont ID

CFc000161060

Molecule Identification

Common Name

{[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid

Definition

{[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. Based on a literature review very few articles have been published on {[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonate	Generator
{[1-(2,4-dichloro-5-methanesulphonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulphonate	Generator
{[1-(2,4-dichloro-5-methanesulphonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₁₁H₁₀Cl₂F₂N₄O₇S₂

Average Molecular Weight

483.24

Monoisotopic Molecular Weight

481.9336028

IUPAC Name

{[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid

Traditional Name

[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-1,2,4-triazol-3-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)NC1=CC(N2N=C(COS(O)(=O)=O)N(C(F)F)C2=O)=C(Cl)C=C1Cl

InChI Identifier

InChI=1S/C11H10Cl2F2N4O7S2/c1-27(21,22)17-7-3-8(6(13)2-5(7)12)19-11(20)18(10(14)15)9(16-19)4-26-28(23,24)25/h2-3,10,17H,4H2,1H3,(H,23,24,25)

InChI Key

YWWGZJOOXXYNDJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Phenyl-1,2,4-triazoles

Alternative Parents

Substituents

Phenyl-1,2,4-triazole
Sulfanilide
1,3-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Organic sulfonic acid amide
Organosulfonic acid amide
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Heteroaromatic compound
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Organic sulfuric acid or derivatives
Azacycle
Alkyl halide
Organonitrogen compound
Organofluoride
Organochloride
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organohalogen compound
Alkyl fluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.009 g/L	ALOGPS
logP	1.39	ALOGPS
logP	1.29	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.73 m³·mol⁻¹	ChemAxon
Polarizability	39.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0180652

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 {[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid (CFc000161060)

MOL for CFc000161060 ({[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid)

3D MOL for CFc000161060 ({[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid)

3D SDF for CFc000161060 ({[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid)

3D-SDF for CFc000161060 ({[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid)

PDB for CFc000161060 ({[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid)

3D PDB for CFc000161060 ({[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid)

SMILES for CFc000161060 ({[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid)

INCHI for CFc000161060 ({[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid)

Structure for CFc000161060 ({[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid)

3D Structure for CFc000161060 ({[1-(2,4-dichloro-5-methanesulfonamidophenyl)-4-(difluoromethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}sulfonic acid)