Metabolite Tamsulosin M-1-Sul Metabolite

Name
Tamsulosin M-1-Sul Metabolite
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
GRE0Q7D7FH
CAS number
Not Available
Weight
Average: 460.52
Monoisotopic: 460.097408089
Chemical Formula
C18H24N2O8S2
InChI Key
WKSBTBQRYTUUJV-CYBMUJFWSA-N
InChI
InChI=1S/C18H24N2O8S2/c1-13(11-14-7-8-17(26-2)18(12-14)29(19,21)22)20-9-10-27-15-5-3-4-6-16(15)28-30(23,24)25/h3-8,12-13,20H,9-11H2,1-2H3,(H2,19,21,22)(H,23,24,25)/t13-/m1/s1
IUPAC Name
[2-(2-{[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino}ethoxy)phenyl]oxidanesulfonic acid
SMILES
COC1=C(C=C(C[C@@H](C)NCCOC2=CC=CC=C2OS(O)(=O)=O)C=C1)S(N)(=O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090100000-c62b9d88943ed92acc1a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01tc-2090200000-af7d385952c3f2691c44
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fs-0293200000-cbf0fd4e31f022eb177b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01tc-8891200000-c152e66629dd02e997da
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004m-9452100000-d576dd75ece54b2a4d7b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kki-0393000000-7c70a74449ddeecd238d
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0356 mg/mLALOGPS
logP0.4ALOGPS
logP0.33Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)-2.1Chemaxon
pKa (Strongest Basic)9.27Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area154.25 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity109.63 m3·mol-1Chemaxon
Polarizability45.11 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon