Metabolite Monoacetyldapsone
- Name
- Monoacetyldapsone
- Description
- Not Available
- Structure
- Synonyms
- 4'-sulfanilylacetanilide / MADDS / N-Acetyl-4,4'-diaminodiphenylsulfone / N-Acetyldapsone
- UNII
- A4YKS8ULCN
- CAS number
- 565-20-8
- Weight
- Average: 290.338
Monoisotopic: 290.072513014 - Chemical Formula
- C14H14N2O3S
- InChI Key
- WDOCBIHNYYQINH-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H14N2O3S/c1-10(17)16-12-4-8-14(9-5-12)20(18,19)13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)
- IUPAC Name
- N-[4-(4-aminobenzenesulfonyl)phenyl]acetamide
- SMILES
- CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
- Reactions
- Dapsone Monoacetyldapsone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.20114 predictedDarkChem Lite v0.1.0 [M-H]- 166.2677 predictedDeepCCS 1.0 (2019) [M+H]+ 182.48084 predictedDarkChem Lite v0.1.0 [M+H]+ 168.62587 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.68414 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.71902 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 10783
- BindingDB
- 50391267
- ChEBI
- 139473
- ChEMBL
- CHEMBL1246
- ZINC
- ZINC000000189385
- Predicted Properties
Property Value Source Water Solubility 0.117 mg/mL ALOGPS logP 1.55 ALOGPS logP 1.34 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 13.5 Chemaxon pKa (Strongest Basic) 2.03 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 89.26 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 79.15 m3·mol-1 Chemaxon Polarizability 29.37 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