Metabolite N-acetylsulfamethoxazole
- Name
- N-acetylsulfamethoxazole
- Description
- Not Available
- Structure
Structure for N-acetylsulfamethoxazole
- 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
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.409677 predictedDarkChem Lite v0.1.0 [M-H]- 172.1840586 predictedDarkChem Standard v0.1.0 [M-H]- 183.571277 predictedDarkChem Lite v0.1.0 [M-H]- 169.76248 predictedDeepCCS 1.0 (2019) [M+H]+ 184.411377 predictedDarkChem Lite v0.1.0 [M+H]+ 168.7762823 predictedDarkChem Standard v0.1.0 [M+H]+ 184.184977 predictedDarkChem Lite v0.1.0 [M+H]+ 172.12073 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.005177 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.3633758 predictedDarkChem Standard v0.1.0 [M+Na]+ 178.21388 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013854
- KEGG Compound
- C13061
- ChemSpider
- 58771
- ChEBI
- 31169
- ChEMBL
- CHEMBL3560298
- ZINC
- ZINC000000089688
- Predicted Properties
Property Value Source Water Solubility 0.272 mg/mL ALOGPS logP 1.54 ALOGPS logP 0.86 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 5.88 Chemaxon pKa (Strongest Basic) 0.38 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 101.3 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 74.66 m3·mol-1 Chemaxon Polarizability 28.73 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon