ChemFOnt: Showing chemical card for (R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid (CFc000228432)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:54:19 UTC

Chemfont ID

CFc000228432

Molecule Identification

Common Name

(R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid

Definition

3-[3-(4-fluorobenzenesulfonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoic acid belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on 3-[3-(4-fluorobenzenesulfonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[3-(4-Fluorobenzenesulfonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoate	Generator
3-[3-(4-Fluorobenzenesulphonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoate	Generator
3-[3-(4-Fluorobenzenesulphonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoic acid	Generator

Chemical Formula

C₂₁H₂₁FN₂O₄S

Average Molecular Weight

416.47

Monoisotopic Molecular Weight

416.120606501

IUPAC Name

3-[3-(4-fluorobenzenesulfonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoic acid

Traditional Name

ramatroban

CAS Registry Number

Not Available

SMILES

OC(=O)CCN1C2=C(CC(CC2)NS(=O)(=O)C2=CC=C(F)C=C2)C2=CC=CC=C12

InChI Identifier

InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)

InChI Key

LDXDSHIEDAPSSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Benzenesulfonamide
N-alkylindole
3-alkylindole
Benzenesulfonyl group
Indole
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Organosulfonic acid amide
Heteroaromatic compound
Aminosulfonyl compound
Pyrrole
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.023 g/L	ALOGPS
logP	2.3	ALOGPS
logP	3.3	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.39	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.08 m³·mol⁻¹	ChemAxon
Polarizability	43.11 Å³	ChemAxon
Number of Rings	4	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

HMDB0257102

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5036

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid (CFc000228432)

MOL for CFc000228432 ((R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid)

3D MOL for CFc000228432 ((R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid)

3D SDF for CFc000228432 ((R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid)

3D-SDF for CFc000228432 ((R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid)

PDB for CFc000228432 ((R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid)

3D PDB for CFc000228432 ((R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid)

SMILES for CFc000228432 ((R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid)

INCHI for CFc000228432 ((R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid)

Structure for CFc000228432 ((R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid)

3D Structure for CFc000228432 ((R)-3-[3-(4-Fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid)