ChemFOnt: Showing chemical card for N4-Acetyl-5-OH-sulfamethoxazole (CFc000041629)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:43 UTC

Chemfont ID

CFc000041629

Molecule Identification

Common Name

N4-Acetyl-5-OH-sulfamethoxazole

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)ethanimidate	Generator
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulphamoyl}phenyl)ethanimidate	Generator
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulphamoyl}phenyl)ethanimidic acid	Generator
N-[4-[[[5-(Hydroxymethyl)isoxazol-3-yl]amino]sulphonyl]phenyl]acetamide	Generator

Chemical Formula

C₁₂H₁₃N₃O₅S

Average Molecular Weight

311.314

Monoisotopic Molecular Weight

311.057591231

IUPAC Name

N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)ethanimidic acid

Traditional Name

N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(CO)=C1

InChI Identifier

InChI=1S/C12H13N3O5S/c1-8(17)13-9-2-4-11(5-3-9)21(18,19)15-12-6-10(7-16)20-14-12/h2-6,16H,7H2,1H3,(H,13,17)(H,14,15)

InChI Key

YKWZTWOYFWCVKH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Acetanilide
Benzenesulfonamide
N-acetylarylamine
Benzenesulfonyl group
Anilide
N-arylamide
Organosulfonic acid amide
Imidolactam
Azole
Isoxazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Acetamide
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organic oxygen compound
Alcohol
Organopnictogen 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 (HMDB: HMDB0061210)

Organ

Kidney (HMDB: HMDB0061210)
Liver (HMDB: HMDB0061210)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061210)

Cellular substructure

Cytoplasm (HMDB: HMDB0061210)

Source

Endogenous

Endogenous (HMDB: HMDB0061210)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.63 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.54	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	5.65	ChemAxon
pKa (Strongest Basic)	0.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.02 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.96 m³·mol⁻¹	ChemAxon
Polarizability	29.31 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

HMDB0061210

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

10335611

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N4-Acetyl-5-OH-sulfamethoxazole (CFc000041629)

MOL for CFc000041629 (N4-Acetyl-5-OH-sulfamethoxazole)

3D MOL for CFc000041629 (N4-Acetyl-5-OH-sulfamethoxazole)

3D SDF for CFc000041629 (N4-Acetyl-5-OH-sulfamethoxazole)

3D-SDF for CFc000041629 (N4-Acetyl-5-OH-sulfamethoxazole)

PDB for CFc000041629 (N4-Acetyl-5-OH-sulfamethoxazole)

3D PDB for CFc000041629 (N4-Acetyl-5-OH-sulfamethoxazole)

SMILES for CFc000041629 (N4-Acetyl-5-OH-sulfamethoxazole)

INCHI for CFc000041629 (N4-Acetyl-5-OH-sulfamethoxazole)

Structure for CFc000041629 (N4-Acetyl-5-OH-sulfamethoxazole)

3D Structure for CFc000041629 (N4-Acetyl-5-OH-sulfamethoxazole)