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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-effc5247ae5fe31a18c6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-4090000000-c59346c0a4457f9a2069
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0190000000-bb27659bff996b435f42
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3390000000-9a1f5d827665d61a1e6a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002g-9610000000-eb0f9ac4f91ad927098a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-2942000000-6c6a2ee1d8c3de9b69c0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.9775343
predicted
DarkChem Lite v0.1.0
[M-H]-187.39844
predicted
DeepCCS 1.0 (2019)
[M+H]+197.6764343
predicted
DarkChem Lite v0.1.0
[M+H]+189.80931
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.3902343
predicted
DarkChem Lite v0.1.0
[M+Na]+196.97047
predicted
DeepCCS 1.0 (2019)
ChemSpider
29790246
ZINC
ZINC000065743032
Predicted Properties
PropertyValueSource
Water Solubility0.0482 mg/mLALOGPS
logP1.9ALOGPS
logP1.56Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)5.92Chemaxon
pKa (Strongest Basic)4.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area120.42 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity93.87 m3·mol-1Chemaxon
Polarizability37.07 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon