Metabolite N-acetylsulfamethoxazole

Name
N-acetylsulfamethoxazole
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
3I1988834Q
CAS number
21312-10-7
Weight
Average: 295.314
Monoisotopic: 295.062676609
Chemical Formula
C12H13N3O4S
InChI Key
GXPIUNZCALHVBA-UHFFFAOYSA-N
InChI
InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
IUPAC Name
N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}acetamide
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1
Reactions
External Links
Human Metabolome Database
HMDB0013854
KEGG Compound
C13061
ChemSpider
58771
ChEBI
31169
ChEMBL
CHEMBL3560298
Predicted Properties
PropertyValueSource
Water Solubility0.272 mg/mLALOGPS
logP1.54ALOGPS
logP0.86ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)5.88ChemAxon
pKa (Strongest Basic)0.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area101.3 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.66 m3·mol-1ChemAxon
Polarizability28.73 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon