ChemFOnt: Showing chemical card for 7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid (CFc000233115)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:02:52 UTC

Chemfont ID

CFc000233115

Molecule Identification

Common Name

7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid

Definition

7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid, also known as 7-[3-(4-iodobenzenesulfonamido)bicyclo[2.2.1]heptan-2-yl]hept-5-enoate, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on 7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoate	Generator
7-(3-((4-Iodophenylsulphonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoate	Generator
7-(3-((4-Iodophenylsulphonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid	Generator
7-[3-(4-Iodobenzenesulfonamido)bicyclo[2.2.1]heptan-2-yl]hept-5-enoate	HMDB
7-[3-(4-Iodobenzenesulphonamido)bicyclo[2.2.1]heptan-2-yl]hept-5-enoate	HMDB
7-[3-(4-Iodobenzenesulphonamido)bicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid	HMDB

Chemical Formula

C₂₀H₂₆INO₄S

Average Molecular Weight

503.4

Monoisotopic Molecular Weight

503.06272

IUPAC Name

7-[3-(4-iodobenzenesulfonamido)bicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

Traditional Name

7-[3-(4-iodobenzenesulfonamido)bicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCC=CCC1C2CCC(C2)C1NS(=O)(=O)C1=CC=C(I)C=C1

InChI Identifier

InChI=1S/C20H26INO4S/c21-16-9-11-17(12-10-16)27(25,26)22-20-15-8-7-14(13-15)18(20)5-3-1-2-4-6-19(23)24/h1,3,9-12,14-15,18,20,22H,2,4-8,13H2,(H,23,24)

InChI Key

YZLZWIBMWPZHMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Benzenesulfonamide
Aromatic monoterpenoid
Benzenesulfonyl group
Medium-chain fatty acid
Iodobenzene
Halogenated fatty acid
Halobenzene
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Organosulfonic acid amide
Monocyclic benzene moiety
Aryl iodide
Aryl halide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00093 g/L	ALOGPS
logP	3.38	ALOGPS
logP	4.63	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	114.97 m³·mol⁻¹	ChemAxon
Polarizability	46.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0253589

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

74935411

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid (CFc000233115)

MOL for CFc000233115 (7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid)

3D MOL for CFc000233115 (7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid)

3D SDF for CFc000233115 (7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid)

3D-SDF for CFc000233115 (7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid)

PDB for CFc000233115 (7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid)

3D PDB for CFc000233115 (7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid)

SMILES for CFc000233115 (7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid)

INCHI for CFc000233115 (7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid)

Structure for CFc000233115 (7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid)

3D Structure for CFc000233115 (7-(3-((4-Iodophenylsulfonyl)amino)bicyclo(2.2.1)hep-2-yl)-5-heptenoic acid)