Metabolite Tamsulosin M-3-Sul Metabolite

Name
Tamsulosin M-3-Sul Metabolite
Description
Not Available
Structure
Synonyms
Not Available
UNII
8Y9E3LDI0C
CAS number
Not Available
Weight
Average: 504.57
Monoisotopic: 504.123622838
Chemical Formula
C20H28N2O9S2
InChI Key
RFCZBMUTHYYAJV-CQSZACIVSA-N
InChI
InChI=1S/C20H28N2O9S2/c1-4-29-17-8-6-16(31-33(25,26)27)13-19(17)30-10-9-22-14(2)11-15-5-7-18(28-3)20(12-15)32(21,23)24/h5-8,12-14,22H,4,9-11H2,1-3H3,(H2,21,23,24)(H,25,26,27)/t14-/m1/s1
IUPAC Name
[4-ethoxy-3-(2-{[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino}ethoxy)phenyl]oxidanesulfonic acid
SMILES
CCOC1=CC=C(OS(O)(=O)=O)C=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0070690000-0199ef402d93da7291e1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2140690000-3694c0f866ee8a1d4499
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0190510000-17ff2f3aa7215c34e439
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9060600000-8f41781a41a76cd0c985
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zgi-0192310000-02c66ee58cd646969823
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06y2-9386610000-0bff7a8185f4df8630bb
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0252 mg/mLALOGPS
logP1.1ALOGPS
logP0.53Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-2.1Chemaxon
pKa (Strongest Basic)9.27Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area163.48 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity120.84 m3·mol-1Chemaxon
Polarizability50.31 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon