Metabolite Torasemide M3
- Name
- Torasemide M3
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 364.42
Monoisotopic: 364.120526314 - Chemical Formula
- C16H20N4O4S
- InChI Key
- BJCCDWZGWOVSPR-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H20N4O4S/c1-10(2)18-16(22)20-25(23,24)15-9-17-7-6-13(15)19-12-4-5-14(21)11(3)8-12/h4-10,21H,1-3H3,(H,17,19)(H2,18,20,22)
- IUPAC Name
- 1-({4-[(4-hydroxy-3-methylphenyl)amino]pyridin-3-yl}sulfonyl)-3-(propan-2-yl)urea
- SMILES
- CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=C(O)C(C)=C2)C=CN=C1
- Reactions
- Torasemide Torasemide M3
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.9775343 predictedDarkChem Lite v0.1.0 [M-H]- 187.39844 predictedDeepCCS 1.0 (2019) [M+H]+ 197.6764343 predictedDarkChem Lite v0.1.0 [M+H]+ 189.80931 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.3902343 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.97047 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 29790246
- ZINC
- ZINC000065743032
- Predicted Properties
Property Value Source Water Solubility 0.0482 mg/mL ALOGPS logP 1.9 ALOGPS logP 1.56 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 5.92 Chemaxon pKa (Strongest Basic) 4.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 120.42 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 93.87 m3·mol-1 Chemaxon Polarizability 37.07 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