Metabolite Torasemide M5
- Name
- Torasemide M5
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 378.4
Monoisotopic: 378.09979087 - Chemical Formula
- C16H18N4O5S
- InChI Key
- PGPRBNDLCZQUST-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H18N4O5S/c1-10(2)18-16(23)20-26(24,25)14-9-17-7-6-13(14)19-12-5-3-4-11(8-12)15(21)22/h3-10H,1-2H3,(H,17,19)(H,21,22)(H2,18,20,23)
- IUPAC Name
- 3-{[3-({[(propan-2-yl)carbamoyl]amino}sulfonyl)-1,4-dihydropyridin-4-ylidene]amino}benzoic acid
- SMILES
- CC(C)NC(=O)NS(=O)(=O)C1=CNC=CC1=NC1=CC=CC(=C1)C(O)=O
- Reactions
- Torasemide Torasemide M1 (hydroxytorsemide)
- Torasemide M1 (hydroxytorsemide) Torasemide M5
- Torasemide Torasemide M1 (hydroxytorsemide)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.65437 predictedDeepCCS 1.0 (2019) [M+H]+ 188.01237 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.46928 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 48062317
- Predicted Properties
Property Value Source Water Solubility 0.0443 mg/mL ALOGPS logP 0.5 ALOGPS logP 1.15 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 4.21 Chemaxon pKa (Strongest Basic) 3.58 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 136.96 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 98.07 m3·mol-1 Chemaxon Polarizability 37.13 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