NameN4-Acetyl-5-OH-sulfamethoxazole
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 311.314
Monoisotopic: 311.057591231
Chemical FormulaC12H13N3O5S
InChI KeyYKWZTWOYFWCVKH-UHFFFAOYSA-N
InChI
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)
IUPAC Name
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)ethanimidic acid
SMILES
CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(CO)=C1
Reactions
SubstrateEnzymesProduct
5-Hydroxysulfamethoxazole
N4-Acetyl-5-OH-sulfamethoxazoleDetails
N4-Acetylsulfamethoxazole
Not Available
N4-Acetyl-5-OH-sulfamethoxazoleDetails
Predicted Properties
PropertyValueSource
Water Solubility0.631 mg/mLALOGPS
logP0.43ALOGPS
logP0.54ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)5.65ChemAxon
pKa (Strongest Basic)0.57ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area125.02 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity76.96 m3·mol-1ChemAxon
Polarizability29.31 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon