Metabolite dapsone hydroxylamine
- Name
- dapsone hydroxylamine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- GS5815Z51W
- CAS number
- Not Available
- Weight
- Average: 264.3
Monoisotopic: 264.05686295 - Chemical Formula
- C12H12N2O3S
- InChI Key
- IYDSJDWESCGRKW-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2
- IUPAC Name
- 4-[4-(hydroxyamino)benzenesulfonyl]aniline
- SMILES
- NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NO)C=C1
- Reactions
- Dapsone dapsone hydroxylamine
- dapsone hydroxylamine Nitroso-dapsone
- Nitroso-dapsone Dapsone mercaptal intermediate
- Dapsone mercaptal intermediate Dapsone GSH conjugate
- Nitroso-dapsone Dapsone mercaptal intermediate
- dapsone hydroxylamine Nitroso-dapsone
- Dapsone dapsone hydroxylamine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.4918434 predictedDarkChem Lite v0.1.0 [M-H]- 170.8490434 predictedDarkChem Lite v0.1.0 [M-H]- 161.11299 predictedDeepCCS 1.0 (2019) [M+H]+ 171.5657434 predictedDarkChem Lite v0.1.0 [M+H]+ 171.2036434 predictedDarkChem Lite v0.1.0 [M+H]+ 163.471 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.0418434 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.6648434 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.56413 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060984
- ChemSpider
- 58855
- ChEBI
- 186006
- ChEMBL
- CHEMBL1247
- ZINC
- ZINC000002020110
- Predicted Properties
Property Value Source Water Solubility 0.976 mg/mL ALOGPS logP 0.89 ALOGPS logP 1.61 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 13.03 Chemaxon pKa (Strongest Basic) 3.44 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.42 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 71.28 m3·mol-1 Chemaxon Polarizability 26.32 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