ChemFOnt: Showing chemical card for 1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid (CFc000125864)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:51 UTC

Chemfont ID

CFc000125864

Molecule Identification

Common Name

1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid

Definition

1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on 1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidate	Generator
1-({3-bromo-2-[2-(trifluoromethanesulphonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulphooxy)ethyl]-1H-imidazole-5-carboximidate	Generator
1-({3-bromo-2-[2-(trifluoromethanesulphonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulphooxy)ethyl]-1H-imidazole-5-carboximidic acid	Generator

Chemical Formula

C₂₅H₂₂BrF₃N₄O₈S₂

Average Molecular Weight

707.49

Monoisotopic Molecular Weight

706.001454

IUPAC Name

1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid

Traditional Name

3-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-5-cyclopropyl-2-[1-(sulfooxy)ethyl]imidazole-4-carboximidic acid

CAS Registry Number

Not Available

SMILES

CC(OS(O)(=O)=O)C1=NC(C2CC2)=C(N1CC1=CC2=C(OC(=C2Br)C2=CC=CC=C2NS(=O)(=O)C(F)(F)F)C=C1)C(O)=N

InChI Identifier

InChI=1S/C25H22BrF3N4O8S2/c1-12(41-43(37,38)39)24-31-20(14-7-8-14)21(23(30)34)33(24)11-13-6-9-18-16(10-13)19(26)22(40-18)15-4-2-3-5-17(15)32-42(35,36)25(27,28)29/h2-6,9-10,12,14,32H,7-8,11H2,1H3,(H2,30,34)(H,37,38,39)

InChI Key

NOZPMBLNNGLNBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2-phenylbenzofuran
Phenylbenzofuran
Sulfanilide
1,2,4,5-tetrasubstituted imidazole
Benzofuran
Aryl bromide
Aryl halide
Monocyclic benzene moiety
N-substituted imidazole
Organic sulfonic acid amide
Organosulfonic acid amide
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Heteroaromatic compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Azole
Furan
Organic sulfuric acid or derivatives
Imidazole
Trihalomethane
Oxacycle
Azacycle
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Hydrocarbon derivative
Alkyl halide
Organohalogen compound
Organobromide
Organofluoride
Organonitrogen compound
Organooxygen compound
Halomethane
Alkyl fluoride
Organopnictogen compound
Organosulfur compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145455)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.084 g/L	ALOGPS
logP	2.85	ALOGPS
logP	2.82	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	5.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	184.81 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	159.65 m³·mol⁻¹	ChemAxon
Polarizability	60.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0145455

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-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid (CFc000125864)

MOL for CFc000125864 (1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid)

3D MOL for CFc000125864 (1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid)

3D SDF for CFc000125864 (1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid)

3D-SDF for CFc000125864 (1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid)

PDB for CFc000125864 (1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid)

3D PDB for CFc000125864 (1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid)

SMILES for CFc000125864 (1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid)

INCHI for CFc000125864 (1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid)

Structure for CFc000125864 (1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid)

3D Structure for CFc000125864 (1-({3-bromo-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-[1-(sulfooxy)ethyl]-1H-imidazole-5-carboximidic acid)