ChemFOnt: Showing chemical card for [2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid (CFc000122678)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:47:59 UTC

Chemfont ID

CFc000122678

Molecule Identification

Common Name

[2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid

Definition

[2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-n,n-diethyl-3-hydroxypropanamide. It is generated by Sulfotransferase enzyme via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2-Cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonate	Generator
[2-Cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulphonate	Generator
[2-Cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulphonic acid	Generator

Chemical Formula

C₁₄H₁₇N₃O₉S

Average Molecular Weight

403.36

Monoisotopic Molecular Weight

403.068550313

IUPAC Name

[2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid

Traditional Name

2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCN(CC)C(=O)C(C#N)C(OS(O)(=O)=O)C1=CC(=C(O)C(O)=C1)N(=O)=O

InChI Identifier

InChI=1S/C14H17N3O9S/c1-3-16(4-2)14(20)9(7-15)13(26-27(23,24)25)8-5-10(17(21)22)12(19)11(18)6-8/h5-6,9,13,18-19H,3-4H2,1-2H3,(H,23,24,25)

InChI Key

DUOOHSHHGQQEBY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Nitrophenol
Nitrobenzene
Nitroaromatic compound
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
C-nitro compound
Organic nitro compound
Organic oxoazanium
Nitrile
Carbonitrile
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142269)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.5 g/L	ALOGPS
logP	0.29	ALOGPS
logP	0.52	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	193.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	90.99 m³·mol⁻¹	ChemAxon
Polarizability	35.89 Å³	ChemAxon
Number of Rings	1	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

HMDB0142269

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-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid (CFc000122678)

MOL for CFc000122678 ([2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid)

3D MOL for CFc000122678 ([2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid)

3D SDF for CFc000122678 ([2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid)

3D-SDF for CFc000122678 ([2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid)

PDB for CFc000122678 ([2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid)

3D PDB for CFc000122678 ([2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid)

SMILES for CFc000122678 ([2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid)

INCHI for CFc000122678 ([2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid)

Structure for CFc000122678 ([2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid)

3D Structure for CFc000122678 ([2-cyano-2-(diethylcarbamoyl)-1-(3,4-dihydroxy-5-nitrophenyl)ethoxy]sulfonic acid)