Metabolite Nitroso-sulfamethoxazole
- Name
- Nitroso-sulfamethoxazole
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- KK4E4D7F9Y
- CAS number
- Not Available
- Weight
- Average: 267.261
Monoisotopic: 267.031376481 - Chemical Formula
- C10H9N3O4S
- InChI Key
- GHNQGDUYHCZZPT-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H9N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6H,1H3,(H,12,13)
- IUPAC Name
- N-(5-methyl-1,2-oxazol-3-yl)-4-nitrosobenzene-1-sulfonamide
- SMILES
- CC1=CC(NS(=O)(=O)C2=CC=C(C=C2)N=O)=NO1
- Reactions
- Sulfamethoxazole Sulfamethoxazole N4-hydroxylamine
- Sulfamethoxazole N4-hydroxylamine Nitroso-sulfamethoxazole
- Nitroso-sulfamethoxazole Sulfamethoxazole GSH conjugate
- Sulfamethoxazole N4-hydroxylamine Nitroso-sulfamethoxazole
- Sulfamethoxazole Sulfamethoxazole N4-hydroxylamine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.5175294 predictedDarkChem Lite v0.1.0 [M-H]- 151.47336 predictedDeepCCS 1.0 (2019) [M+H]+ 172.8025294 predictedDarkChem Lite v0.1.0 [M+H]+ 153.83134 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.4909294 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.9245 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 111637
- ChEBI
- 53017
- ChEMBL
- CHEMBL3827762
- ZINC
- ZINC000005138878
- Predicted Properties
Property Value Source Water Solubility 0.423 mg/mL ALOGPS logP 1.26 ALOGPS logP 1.7 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 5.74 Chemaxon pKa (Strongest Basic) 0.71 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 101.63 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 65.37 m3·mol-1 Chemaxon Polarizability 24.64 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