ChemFOnt: Showing chemical card for 6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000161027)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:49:59 UTC

Chemfont ID

CFc000161027

Molecule Identification

Common Name

6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as 1,2,4-triazolopyrimidine-2-sulfonanilides. These are polycyclic aromatic compounds containing a 1,2,4-triazolo[1,5-a]pyrimidine ring system, which is substituted with a sulfonanilide at the 2-position. Based on a literature review very few articles have been published on 6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(2,4-Dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-[(2,4-Dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulphonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-[(2,4-Dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulphonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₂₀H₂₁Cl₂N₅O₁₁S

Average Molecular Weight

610.37

Monoisotopic Molecular Weight

609.0335331

IUPAC Name

6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=NC2=NC(=NN2C(OC)=C1)S(=O)(=O)NC1=C(Cl)C=CC(COC2OC(C(O)C(O)C2O)C(O)=O)=C1Cl

InChI Identifier

InChI=1S/C20H21Cl2N5O11S/c1-35-9-5-10(36-2)27-19(23-9)24-20(25-27)39(33,34)26-12-8(21)4-3-7(11(12)22)6-37-18-15(30)13(28)14(29)16(38-18)17(31)32/h3-5,13-16,18,26,28-30H,6H2,1-2H3,(H,31,32)

InChI Key

NHSFEADUUQLUPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2,4-triazolopyrimidine-2-sulfonanilides. These are polycyclic aromatic compounds containing a 1,2,4-triazolo[1,5-a]pyrimidine ring system, which is substituted with a sulfonanilide at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazolopyrimidines

Sub Class

1,2,4-triazolopyrimidine-2-sulfonamides

Direct Parent

1,2,4-triazolopyrimidine-2-sulfonanilides

Alternative Parents

Substituents

1,2,4-triazolopyrimidine-2-sulfonanilide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Sulfanilide
1,3-dichlorobenzene
Alkyl aryl ether
Beta-hydroxy acid
Halobenzene
Chlorobenzene
Hydroxy acid
Organosulfonic acid amide
Monosaccharide
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Oxane
Pyran
Pyrimidine
Benzenoid
Azole
Heteroaromatic compound
Aminosulfonyl compound
1,2,4-triazole
Triazole
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary alcohol
Polyol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Ether
Azacycle
Monocarboxylic acid or derivatives
Alcohol
Organochloride
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organohalogen compound
Organosulfur compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.96 g/L	ALOGPS
logP	1.67	ALOGPS
logP	0.74	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	224.16 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	141.58 m³·mol⁻¹	ChemAxon
Polarizability	56.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0180619

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 6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000161027)

MOL for CFc000161027 (6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000161027 (6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000161027 (6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000161027 (6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000161027 (6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000161027 (6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000161027 (6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000161027 (6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000161027 (6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000161027 (6-[(2,4-dichloro-3-{5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamido}phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)