Metabolite Sulfamethoxazole N4-hydroxylamine
- Name
- Sulfamethoxazole N4-hydroxylamine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- S4YF7G89MZ
- CAS number
- Not Available
- Weight
- Average: 269.277
Monoisotopic: 269.047026545 - Chemical Formula
- C10H11N3O4S
- InChI Key
- MJAMPGKHIZXVFJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13)
- IUPAC Name
- 4-(hydroxyamino)-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide
- SMILES
- CC1=CC(NS(=O)(=O)C2=CC=C(NO)C=C2)=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]- 172.5594831 predictedDarkChem Lite v0.1.0 [M-H]- 172.2929831 predictedDarkChem Lite v0.1.0 [M-H]- 172.5563831 predictedDarkChem Lite v0.1.0 [M-H]- 151.85667 predictedDeepCCS 1.0 (2019) [M+H]+ 173.4138831 predictedDarkChem Lite v0.1.0 [M+H]+ 172.3781831 predictedDarkChem Lite v0.1.0 [M+H]+ 172.9567831 predictedDarkChem Lite v0.1.0 [M+H]+ 154.21468 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.0327831 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.5924831 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.6769831 predictedDarkChem Lite v0.1.0 [M+Na]+ 160.30782 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013852
- ChemSpider
- 102783
- ChEBI
- 53016
- ChEMBL
- CHEMBL1972802
- ZINC
- ZINC000001640621
- Predicted Properties
Property Value Source Water Solubility 0.681 mg/mL ALOGPS logP 0.99 ALOGPS logP 1.13 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 6.07 Chemaxon pKa (Strongest Basic) 3.41 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.46 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 66.78 m3·mol-1 Chemaxon Polarizability 25.26 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