ChemFOnt: Showing chemical card for Chloro-{methyl-[1-(2-methyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoic acid, isopropyl ester (CFc000235330)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:56 UTC

Chemfont ID

CFc000235330

Molecule Identification

Common Name

Chloro-{methyl-[1-(2-methyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoic acid, isopropyl ester

Definition

NSC632780 belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review very few articles have been published on NSC632780.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Chloro-{methyl-[1-(2-methyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoate, isopropyl ester	Generator
Propan-2-yl 2-chloro-5-(N-methyl2-methyl-5,6-dihydro-1,4-oxathiine-3-amido)benzoic acid	Generator

Chemical Formula

C₁₇H₂₀ClNO₄S

Average Molecular Weight

369.86

Monoisotopic Molecular Weight

369.080157

IUPAC Name

propan-2-yl 2-chloro-5-(N-methyl2-methyl-5,6-dihydro-1,4-oxathiine-3-amido)benzoate

Traditional Name

isopropyl 2-chloro-5-(N-methyl2-methyl-5,6-dihydro-1,4-oxathiine-3-amido)benzoate

CAS Registry Number

Not Available

SMILES

CC(C)OC(=O)C1=C(Cl)C=CC(=C1)N(C)C(=O)C1=C(C)OCCS1

InChI Identifier

InChI=1S/C17H20ClNO4S/c1-10(2)23-17(21)13-9-12(5-6-14(13)18)19(4)16(20)15-11(3)22-7-8-24-15/h5-6,9-10H,7-8H2,1-4H3

InChI Key

ANQVCFBUWJYKTI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Benzoate ester
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Anilide
Benzoyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
1,4-oxathiin
Tertiary carboxylic acid amide
Vinylogous ester
Vinylogous halide
Thioenolether
Carboxamide group
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.02 g/L	ALOGPS
logP	3.45	ALOGPS
logP	2.76	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.21 m³·mol⁻¹	ChemAxon
Polarizability	37.94 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

HMDB0255805

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

324238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

365256

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Chloro-{methyl-[1-(2-methyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoic acid, isopropyl ester (CFc000235330)

MOL for CFc000235330 (Chloro-{methyl-[1-(2-methyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoic acid, isopropyl ester)

3D MOL for CFc000235330 (Chloro-{methyl-[1-(2-methyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoic acid, isopropyl ester)

3D SDF for CFc000235330 (Chloro-{methyl-[1-(2-methyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoic acid, isopropyl ester)

3D-SDF for CFc000235330 (Chloro-{methyl-[1-(2-methyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoic acid, isopropyl ester)

PDB for CFc000235330 (Chloro-{methyl-[1-(2-methyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoic acid, isopropyl ester)

3D PDB for CFc000235330 (Chloro-{methyl-[1-(2-methyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoic acid, isopropyl ester)

SMILES for CFc000235330 (Chloro-{methyl-[1-(2-methyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoic acid, isopropyl ester)

INCHI for CFc000235330 (Chloro-{methyl-[1-(2-methyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoic acid, isopropyl ester)

Structure for CFc000235330 (Chloro-{methyl-[1-(2-methyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoic acid, isopropyl ester)

3D Structure for CFc000235330 (Chloro-{methyl-[1-(2-methyl-5,6-dihydro-[1,4]oxathiin-3-yl)-methanoyl]-amino}-benzoic acid, isopropyl ester)