ChemFOnt: Showing chemical card for {[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid (CFc000147871)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:28:27 UTC

Chemfont ID

CFc000147871

Molecule Identification

Common Name

{[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid

Definition

{[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on {[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonate	Generator
{[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulphonate	Generator
{[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₇H₂₁NO₇S

Average Molecular Weight

383.42

Monoisotopic Molecular Weight

383.103873194

IUPAC Name

{[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid

Traditional Name

[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC(OS(O)(=O)=O)C1=CC2=C(OCO2)C=C1)=C(\[H])C(=O)N1CCCCC1

InChI Identifier

InChI=1S/C17H21NO7S/c19-17(18-9-2-1-3-10-18)6-4-5-14(25-26(20,21)22)13-7-8-15-16(11-13)24-12-23-15/h4,6-8,11,14H,1-3,5,9-10,12H2,(H,20,21,22)/b6-4+

InChI Key

APCXLAQLTKCEFV-GQCTYLIASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
N-acyl-piperidine
Piperidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Tertiary carboxylic acid amide
Organic sulfuric acid or derivatives
Carboxamide group
Acetal
Carboxylic acid derivative
Azacycle
Oxacycle
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	0.21	ALOGPS
logP	-0.15	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-0.099	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	102.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.29 m³·mol⁻¹	ChemAxon
Polarizability	38.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0167463

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 {[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid (CFc000147871)

MOL for CFc000147871 ({[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid)

3D MOL for CFc000147871 ({[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid)

3D SDF for CFc000147871 ({[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid)

3D-SDF for CFc000147871 ({[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid)

PDB for CFc000147871 ({[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid)

3D PDB for CFc000147871 ({[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid)

SMILES for CFc000147871 ({[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid)

INCHI for CFc000147871 ({[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid)

Structure for CFc000147871 ({[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid)

3D Structure for CFc000147871 ({[(3E)-1-(2H-1,3-benzodioxol-5-yl)-5-oxo-5-(piperidin-1-yl)pent-3-en-1-yl]oxy}sulfonic acid)