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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0093000000-2a12fe33c6fd18b9ed36
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004m-3092000000-04ba2d6e8e90fe07298a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0090000000-0357be63bede1408e02b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-aaef1e4311067b27d34f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ta-0291000000-ece72f0180117c3e7145
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-3590000000-717291f828de25224f45
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.65437
predicted
DeepCCS 1.0 (2019)
[M+H]+188.01237
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.46928
predicted
DeepCCS 1.0 (2019)
ChemSpider
48062317
Predicted Properties
PropertyValueSource
Water Solubility0.0443 mg/mLALOGPS
logP0.5ALOGPS
logP1.15Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.21Chemaxon
pKa (Strongest Basic)3.58Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area136.96 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity98.07 m3·mol-1Chemaxon
Polarizability37.13 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon