Metabolite Tamsulosin M-1 Metabolite

Name
Tamsulosin M-1 Metabolite
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
6F9N0FD3GS
CAS number
Not Available
Weight
Average: 380.46
Monoisotopic: 380.140593055
Chemical Formula
C18H24N2O5S
InChI Key
CIJUMNQLYUKWIH-CYBMUJFWSA-N
InChI
InChI=1S/C18H24N2O5S/c1-13(20-9-10-25-16-6-4-3-5-15(16)21)11-14-7-8-17(24-2)18(12-14)26(19,22)23/h3-8,12-13,20-21H,9-11H2,1-2H3,(H2,19,22,23)/t13-/m1/s1
IUPAC Name
5-[(2R)-2-{[2-(2-hydroxyphenoxy)ethyl]amino}propyl]-2-methoxybenzene-1-sulfonamide
SMILES
COC1=C(C=C(C[C@@H](C)NCCOC2=CC=CC=C2O)C=C1)S(N)(=O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0091000000-f426d1af0d27d0d7e38e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-016u-1190000000-63aca863ccba72fde89d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fr-0292000000-49e994735eaa2e7329c4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ou-4390000000-6cc02942ed20a833fe04
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-0492000000-198ed05d7c33bf05d2f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6u-9472000000-13f4347adc377ba4e5ba
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-192.12956
predicted
DeepCCS 1.0 (2019)
[M+H]+194.48758
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.28172
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0511 mg/mLALOGPS
logP1.88ALOGPS
logP1.31Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.73Chemaxon
pKa (Strongest Basic)9.19Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area110.88 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity99.63 m3·mol-1Chemaxon
Polarizability40.08 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon