ChemFOnt: Showing chemical card for N-acetyl zonisamide (CFc000041038)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:50 UTC

Chemfont ID

CFc000041038

Molecule Identification

Common Name

N-acetyl zonisamide

Definition

635

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₀N₂O₄S

Average Molecular Weight

254.262

Monoisotopic Molecular Weight

254.036127508

IUPAC Name

N-(1,2-benzoxazol-3-ylmethanesulfonyl)acetamide

Traditional Name

N-(1,2-benzoxazol-3-ylmethanesulfonyl)acetamide

CAS Registry Number

68936-43-6

SMILES

CC(=O)NS(=O)(=O)CC1=NOC2=C1C=CC=C2

InChI Identifier

InChI=1S/C10H10N2O4S/c1-7(13)12-17(14,15)6-9-8-4-2-3-5-10(8)16-11-9/h2-5H,6H2,1H3,(H,12,13)

InChI Key

HXFUTAFSEXINIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzisoxazoles

Sub Class

Not Available

Direct Parent

Benzisoxazoles

Alternative Parents

Substituents

Benzisoxazole
Benzenoid
Azole
Isoxazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Acetamide
Heteroaromatic compound
Carboxylic acid derivative
Azacycle
Oxacycle
Carbonyl group
Organic nitrogen compound
Organosulfur compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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 (HMDB: HMDB0060603)

Organ

Kidney (HMDB: HMDB0060603)
Liver (HMDB: HMDB0060603)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060603)

Cellular substructure

Cytoplasm (HMDB: HMDB0060603)

Source

Endogenous

Endogenous (HMDB: HMDB0060603)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	0.68	ALOGPS
logP	0.099	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	4.04	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	59.86 m³·mol⁻¹	ChemAxon
Polarizability	23.63 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

HMDB0060603

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

10467478

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-acetyl zonisamide (CFc000041038)

MOL for CFc000041038 (N-acetyl zonisamide)

3D MOL for CFc000041038 (N-acetyl zonisamide)

3D SDF for CFc000041038 (N-acetyl zonisamide)

3D-SDF for CFc000041038 (N-acetyl zonisamide)

PDB for CFc000041038 (N-acetyl zonisamide)

3D PDB for CFc000041038 (N-acetyl zonisamide)

SMILES for CFc000041038 (N-acetyl zonisamide)

INCHI for CFc000041038 (N-acetyl zonisamide)

Structure for CFc000041038 (N-acetyl zonisamide)

3D Structure for CFc000041038 (N-acetyl zonisamide)