ChemFOnt: Showing chemical card for {[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid (CFc000143134)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:21 UTC

Chemfont ID

CFc000143134

Molecule Identification

Common Name

{[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid

Definition

{[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Based on a literature review very few articles have been published on {[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonate	Generator
{[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulphonate	Generator
{[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₆H₂₁NO₅S

Average Molecular Weight

339.41

Monoisotopic Molecular Weight

339.114043954

IUPAC Name

{[(1Z,3E)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid

Traditional Name

[(1Z,3E)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]C(C(CC(=O)CC)OS(O)(=O)=O)=C([H])C(\[H])=C(\[H])C1=NC(C)=CC=CC1

InChI Identifier

InChI=1S/C16H21NO5S/c1-3-15(18)12-16(22-23(19,20)21)11-7-6-10-14-9-5-4-8-13(2)17-14/h4-8,10-11,16H,3,9,12H2,1-2H3,(H,19,20,21)/b10-6-,11-7+

InChI Key

IYKFIJOTCHPZPM-NAKBGQTNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Azepine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Ketimine
Ketone
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Imine
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	0.025 g/L	ALOGPS
logP	0.9	ALOGPS
logP	1.04	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	8.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	93.31 m³·mol⁻¹	ChemAxon
Polarizability	34.72 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

HMDB0162726

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 {[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid (CFc000143134)

MOL for CFc000143134 ({[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid)

3D MOL for CFc000143134 ({[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid)

3D SDF for CFc000143134 ({[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid)

3D-SDF for CFc000143134 ({[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid)

PDB for CFc000143134 ({[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid)

3D PDB for CFc000143134 ({[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid)

SMILES for CFc000143134 ({[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid)

INCHI for CFc000143134 ({[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid)

Structure for CFc000143134 ({[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid)

3D Structure for CFc000143134 ({[(1Z)-1-(7-methyl-3H-azepin-2-yl)-7-oxonona-1,3-dien-5-yl]oxy}sulfonic acid)