Metabolite Tamsulosin M-2 Metabolite

Name
Tamsulosin M-2 Metabolite
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
HV9IN7E2ER
CAS number
Not Available
Weight
Average: 424.51
Monoisotopic: 424.166807804
Chemical Formula
C20H28N2O6S
InChI Key
GVSNVWLTNDMFGD-CQSZACIVSA-N
InChI
InChI=1S/C20H28N2O6S/c1-4-27-19-13-16(23)6-8-17(19)28-10-9-22-14(2)11-15-5-7-18(26-3)20(12-15)29(21,24)25/h5-8,12-14,22-23H,4,9-11H2,1-3H3,(H2,21,24,25)/t14-/m1/s1
IUPAC Name
5-[(2R)-2-{[2-(2-ethoxy-4-hydroxyphenoxy)ethyl]amino}propyl]-2-methoxybenzene-1-sulfonamide
SMILES
CCOC1=CC(O)=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-0924700000-385dc71ad988c947bfc3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00bi-0092300000-c238254f53a81d4c3e83
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004r-0947000000-0913e1876545c28f4392
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00b9-0094100000-680a5334c05a547a57b4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05di-2912000000-34511cae4505907fb469
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1190000000-9dff5b701c0f4d6f7f00
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-196.20218
predicted
DeepCCS 1.0 (2019)
[M+H]+198.5602
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.13219
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0412 mg/mLALOGPS
logP2.53ALOGPS
logP1.5Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)9.72Chemaxon
pKa (Strongest Basic)9.2Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area120.11 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity110.85 m3·mol-1Chemaxon
Polarizability45.01 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon