ChemFOnt: Showing chemical card for Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)- (CFc000227600)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:47 UTC

Chemfont ID

CFc000227600

Molecule Identification

Common Name

Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-

Definition

Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)- belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety. Based on a literature review very few articles have been published on Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₂₅N₃O₈S₂

Average Molecular Weight

559.61

Monoisotopic Molecular Weight

559.108307125

IUPAC Name

2-[4-({5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-yl}sulfonyl)phenoxy]acetic acid

Traditional Name

4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C2N(C(=NC2=C1)[S+]([O-])CC1=NC=C(C)C(OC)=C1C)S(=O)(=O)C1=CC=C(OCC(O)=O)C=C1

InChI Identifier

InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)

InChI Key

PPCGSVWOZKNPCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Sulfinylbenzimidazoles

Direct Parent

Sulfinylbenzimidazoles

Alternative Parents

Substituents

Phenoxyacetate
Sulfinylbenzimidazole
Benzenesulfonamide
Benzenesulfonyl group
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Methylpyridine
Monocyclic benzene moiety
N-substituted imidazole
Pyridine
Benzenoid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azole
Heteroaromatic compound
Sulfonyl
Imidazole
Sulfoxide
Azacycle
Sulfinyl compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.038 g/L	ALOGPS
logP	2.15	ALOGPS
logP	1.05	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.54	ChemAxon
pKa (Strongest Basic)	4.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	146.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.23 m³·mol⁻¹	ChemAxon
Polarizability	56.64 Å³	ChemAxon
Number of Rings	4	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

HMDB0248065

DrugBank ID

DB13135

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8004989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9829253

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)- (CFc000227600)

MOL for CFc000227600 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

3D MOL for CFc000227600 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

3D SDF for CFc000227600 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

3D-SDF for CFc000227600 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

PDB for CFc000227600 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

3D PDB for CFc000227600 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

SMILES for CFc000227600 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

INCHI for CFc000227600 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

Structure for CFc000227600 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

3D Structure for CFc000227600 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)