Metabolite Dapsone mercaptal intermediate
- Name
- Dapsone mercaptal intermediate
- Description
- Not Available
- Structure
Structure for Dapsone mercaptal intermediate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 601.673
Monoisotopic: 601.097089557 - Chemical Formula
- C22H27N5O9S3
- InChI Key
- ILXGRDMMHISXAH-ROUUACIJSA-N
- InChI
- InChI=1S/C22H27N5O9S3/c23-13-1-5-15(6-2-13)39(35,36)16-7-3-14(4-8-16)27(34)38-37-12-18(21(31)25-11-20(29)30)26-19(28)10-9-17(24)22(32)33/h1-8,17-18,34H,9-12,23-24H2,(H,25,31)(H,26,28)(H,29,30)(H,32,33)/t17-,18-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-2-({[4-(4-aminobenzenesulfonyl)phenyl](hydroxy)amino}disulfanyl)-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid
- SMILES
- N[C@@H](CCC(=O)N[C@@H](CSSN(O)C1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1)C(=O)NCC(O)=O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 227.71669 predictedDeepCCS 1.0 (2019) [M+H]+ 229.7676 predictedDeepCCS 1.0 (2019) [M+Na]+ 235.68056 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0777 mg/mL ALOGPS logP -1.2 ALOGPS logP -3.8 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 1.53 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 242.45 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 144.37 m3·mol-1 Chemaxon Polarizability 58.6 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon