ChemFOnt: Showing chemical card for ({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid (CFc000162008)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:51:41 UTC

Chemfont ID

CFc000162008

Molecule Identification

Common Name

({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid

Definition

({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on ({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonate	Generator
({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulphonate	Generator
({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulphonic acid	Generator

Chemical Formula

C₁₆H₂₀N₂O₇S

Average Molecular Weight

384.4

Monoisotopic Molecular Weight

384.099122166

IUPAC Name

({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid

Traditional Name

{4-isopropyl-2-[2-(methoxycarbonyl)-5-methylphenyl]-5-oxo-3H-imidazol-4-yl}methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C=C(C)C=C1)C1=NC(=O)C(COS(O)(=O)=O)(N1)C(C)C

InChI Identifier

InChI=1S/C16H20N2O7S/c1-9(2)16(8-25-26(21,22)23)15(20)17-13(18-16)12-7-10(3)5-6-11(12)14(19)24-4/h5-7,9H,8H2,1-4H3,(H,17,18,20)(H,21,22,23)

InChI Key

LASUSUATAUVYPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Alpha-amino acid or derivatives
Benzoyl
Toluene
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Imidazolinone
Methyl ester
Organic sulfuric acid or derivatives
2-imidazoline
N-acylimine
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.12 g/L	ALOGPS
logP	0.08	ALOGPS
logP	0.47	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-0.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.7 m³·mol⁻¹	ChemAxon
Polarizability	37.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0181600

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 ({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid (CFc000162008)

MOL for CFc000162008 (({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid)

3D MOL for CFc000162008 (({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid)

3D SDF for CFc000162008 (({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid)

3D-SDF for CFc000162008 (({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid)

PDB for CFc000162008 (({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid)

3D PDB for CFc000162008 (({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid)

SMILES for CFc000162008 (({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid)

INCHI for CFc000162008 (({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid)

Structure for CFc000162008 (({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid)

3D Structure for CFc000162008 (({2-[2-(methoxycarbonyl)-5-methylphenyl]-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-5-yl}methoxy)sulfonic acid)