ChemFOnt: Showing chemical card for 7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CFc000223932)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:59 UTC

Chemfont ID

CFc000223932

Molecule Identification

Common Name

7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

Definition

7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid 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-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate	Generator
7-[(3S,4S)-3-(Benzenesulphonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate	Generator
7-[(3S,4S)-3-(Benzenesulphonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid	Generator
7-{3-benzenesulfonamidobicyclo[2.2.1]heptan-2-yl}hept-5-enoate	HMDB
7-{3-benzenesulphonamidobicyclo[2.2.1]heptan-2-yl}hept-5-enoate	HMDB
7-{3-benzenesulphonamidobicyclo[2.2.1]heptan-2-yl}hept-5-enoic acid	HMDB

Chemical Formula

C₂₀H₂₇NO₄S

Average Molecular Weight

377.5

Monoisotopic Molecular Weight

377.166079527

IUPAC Name

7-{3-benzenesulfonamidobicyclo[2.2.1]heptan-2-yl}hept-5-enoic acid

Traditional Name

7-{3-benzenesulfonamidobicyclo[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=CC=C1

InChI Identifier

InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)

InChI Key

PWTCIBWRMQFJBC-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

Aromatic monoterpenoid
Benzenesulfonamide
Bicyclic monoterpenoid
Benzenesulfonyl group
Medium-chain fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Organosulfonic acid amide
Unsaturated fatty acid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
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	0.0039 g/L	ALOGPS
logP	1.85	ALOGPS
logP	3.7	ChemAxon
logS	-5	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	101.6 m³·mol⁻¹	ChemAxon
Polarizability	41.04 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

HMDB0244396

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24995674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

198735

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CFc000223932)

MOL for CFc000223932 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D MOL for CFc000223932 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D SDF for CFc000223932 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D-SDF for CFc000223932 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

PDB for CFc000223932 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D PDB for CFc000223932 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

SMILES for CFc000223932 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

INCHI for CFc000223932 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

Structure for CFc000223932 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D Structure for CFc000223932 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)