ChemFOnt: Showing chemical card for {4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid (CFc000122667)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:47:58 UTC

Chemfont ID

CFc000122667

Molecule Identification

Common Name

{4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid

Definition

{4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic 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-diethyloxirane-2-carboxamide. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonate	Generator
{4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulphonate	Generator
{4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₄H₁₅N₃O₉S

Average Molecular Weight

401.35

Monoisotopic Molecular Weight

401.052900249

IUPAC Name

{4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid

Traditional Name

{4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCN(CC)C(=O)C1(OC1C1=CC(=C(OS(O)(=O)=O)C(O)=C1)N(=O)=O)C#N

InChI Identifier

InChI=1S/C14H15N3O9S/c1-3-16(4-2)13(19)14(7-15)12(25-14)8-5-9(17(20)21)11(10(18)6-8)26-27(22,23)24/h5-6,12,18H,3-4H2,1-2H3,(H,22,23,24)

InChI Key

ZISVDWVSYVVRCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Nitrophenol
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxirane carboxylic acid or derivatives
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
C-nitro compound
Organic nitro compound
Organoheterocyclic compound
Allyl-type 1,3-dipolar organic compound
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboxylic acid derivative
Dialkyl ether
Organic oxoazanium
Oxirane
Ether
Carbonitrile
Nitrile
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142258)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	0.85	ALOGPS
logP	-1.1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	186.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.73 m³·mol⁻¹	ChemAxon
Polarizability	34.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0142258

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 {4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid (CFc000122667)

MOL for CFc000122667 ({4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid)

3D MOL for CFc000122667 ({4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid)

3D SDF for CFc000122667 ({4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid)

3D-SDF for CFc000122667 ({4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid)

PDB for CFc000122667 ({4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid)

3D PDB for CFc000122667 ({4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid)

SMILES for CFc000122667 ({4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid)

INCHI for CFc000122667 ({4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid)

Structure for CFc000122667 ({4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid)

3D Structure for CFc000122667 ({4-[3-cyano-3-(diethylcarbamoyl)oxiran-2-yl]-2-hydroxy-6-nitrophenyl}oxidanesulfonic acid)