ChemFOnt: Showing chemical card for 6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid (CFc000236913)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:09:50 UTC

Chemfont ID

CFc000236913

Molecule Identification

Common Name

6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid

Definition

6,7-dichloro-5-(dimethylsulfamoyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Based on a literature review very few articles have been published on 6,7-dichloro-5-(dimethylsulfamoyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6,7-Dichloro-5-(dimethylsulfamoyl)-2,3-dihydro-1-benzofuran-2-carboxylate	Generator
6,7-Dichloro-5-(dimethylsulphamoyl)-2,3-dihydro-1-benzofuran-2-carboxylate	Generator
6,7-Dichloro-5-(dimethylsulphamoyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid	Generator
6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylate	Generator
6,7-Dichloro-5-(N,N-dimethylsulphamoyl)-2,3-dihydrobenzofuran-2-carboxylate	Generator
6,7-Dichloro-5-(N,N-dimethylsulphamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid	Generator
5-Dimethylsulfamoyl-6,7-dichloro-2,3-dihydrobenzofuran-2-carboxylic acid	MeSH

Chemical Formula

C₁₁H₁₁Cl₂NO₅S

Average Molecular Weight

340.17

Monoisotopic Molecular Weight

338.973499

IUPAC Name

6,7-dichloro-5-(dimethylsulfamoyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

Traditional Name

6,7-dichloro-5-(dimethylsulfamoyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN(C)S(=O)(=O)C1=C(Cl)C(Cl)=C2OC(CC2=C1)C(O)=O

InChI Identifier

InChI=1S/C11H11Cl2NO5S/c1-14(2)20(17,18)7-4-5-3-6(11(15)16)19-10(5)9(13)8(7)12/h4,6H,3H2,1-2H3,(H,15,16)

InChI Key

ZTFUDCAAHOVUPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
Alkyl aryl ether
Aryl chloride
Aryl halide
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	0.11 g/L	ALOGPS
logP	1.61	ALOGPS
logP	1.81	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.22 m³·mol⁻¹	ChemAxon
Polarizability	30.5 Å³	ChemAxon
Number of Rings	2	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

HMDB0257389

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

53946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59802

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid (CFc000236913)

MOL for CFc000236913 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

3D MOL for CFc000236913 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

3D SDF for CFc000236913 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

3D-SDF for CFc000236913 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

PDB for CFc000236913 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

3D PDB for CFc000236913 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

SMILES for CFc000236913 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

INCHI for CFc000236913 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

Structure for CFc000236913 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

3D Structure for CFc000236913 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)