ChemFOnt: Showing chemical card for 1-({3-bromo-4-hydroxy-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboximidic acid (CFc000125854)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:50 UTC

Chemfont ID

CFc000125854

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₅H₂₂BrF₃N₄O₅S

Average Molecular Weight

627.43

Monoisotopic Molecular Weight

626.044638

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCC1=NC(C2CC2)=C(N1CC1=C(O)C2=C(OC(=C2Br)C2=CC=CC=C2NS(=O)(=O)C(F)(F)F)C=C1)C(O)=N

InChI Identifier

InChI=1S/C25H22BrF3N4O5S/c1-2-17-31-20(12-7-8-12)21(24(30)35)33(17)11-13-9-10-16-18(22(13)34)19(26)23(38-16)14-5-3-4-6-15(14)32-39(36,37)25(27,28)29/h3-6,9-10,12,32,34H,2,7-8,11H2,1H3,(H2,30,35)

InChI Key

SSNYCJKEMZYGAG-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
1-hydroxy-4-unsubstituted benzenoid
Aryl bromide
Aryl halide
N-substituted imidazole
Monocyclic benzene moiety
Organic sulfonic acid amide
Organosulfonic acid amide
Benzenoid
Azole
Aminosulfonyl compound
Sulfonyl
Imidazole
Organosulfonic acid or derivatives
Furan
Organic sulfonic acid or derivatives
Heteroaromatic compound
Trihalomethane
Oxacycle
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organoheterocyclic compound
Organosulfur compound
Alkyl halide
Alkyl fluoride
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Halomethane
Organic oxide
Organopnictogen compound
Organohalogen compound
Organobromide
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145445)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.038 g/L	ALOGPS
logP	5.55	ALOGPS
logP	4.37	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.28	ChemAxon
pKa (Strongest Basic)	6.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.06 m³·mol⁻¹	ChemAxon
Polarizability	55.15 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

HMDB0145445

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-4-hydroxy-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboximidic acid (CFc000125854)

MOL for CFc000125854 (1-({3-bromo-4-hydroxy-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboximidic acid)

3D MOL for CFc000125854 (1-({3-bromo-4-hydroxy-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboximidic acid)

3D SDF for CFc000125854 (1-({3-bromo-4-hydroxy-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboximidic acid)

3D-SDF for CFc000125854 (1-({3-bromo-4-hydroxy-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboximidic acid)

PDB for CFc000125854 (1-({3-bromo-4-hydroxy-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboximidic acid)

3D PDB for CFc000125854 (1-({3-bromo-4-hydroxy-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboximidic acid)

SMILES for CFc000125854 (1-({3-bromo-4-hydroxy-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboximidic acid)

INCHI for CFc000125854 (1-({3-bromo-4-hydroxy-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboximidic acid)

Structure for CFc000125854 (1-({3-bromo-4-hydroxy-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboximidic acid)

3D Structure for CFc000125854 (1-({3-bromo-4-hydroxy-2-[2-(trifluoromethanesulfonamido)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboximidic acid)