5-[(2R)-2-{[2-(2-ethoxyphenoxy)(2H4)ethyl]amino}propyl]-2-methoxybenzene-1-sulfonic acid

• ChemBase ID: 178069
• Molecular Formular: C20H27NO6S
• Molecular Mass: 409.49648
• Monoisotopic Mass: 409.15590859
• SMILES: c1c(c(ccc1C[C@H](NCCOc1ccccc1OCC)C)OC)S(=O)(=O)O
• Canonical SMILES: CCOc1ccccc1OCCN[C@@H](Cc1ccc(c(c1)S(=O)(=O)O)OC)C
• InChI: InChI=1S/C20H27NO6S/c1-4-26-17-7-5-6-8-18(17)27-12-11-21-15(2)13-16-9-10-19(25-3)20(14-16)28(22,23)24/h5-10,14-15,21H,4,11-13H2,1-3H3,(H,22,23,24)/t15-/m1/s1
• InChIKey: FWUVUSHDPGCUNJ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R)-2-{[2-(2-ethoxyphenoxy)(^2H₄)ethyl]amino}propyl]-2-methoxybenzene-1-sulfonic acid
• IUPAC Traditional name: 5-[(2R)-2-{[2-(2-ethoxyphenoxy)(^2H₄)ethyl]amino}propyl]-2-methoxybenzenesulfonic acid
• Synonyms: 5-[(2R)-2-[[2-(2-Ethoxyphenoxy)ethyl]amino]propyl]-2-methoxybenzenesulfonic Acid-d4; Tamsulosin Sulfonic Acid-d4

Database IDs

• PubChem SID: 164233979
• PubChem CID: 71752320

CALCULATED PROPERTIES

• Acid pKa: -2.0006316
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8848003
• LogD (pH = 7.4): 1.8822969
• Log P: 1.8848308
• Molar Refractivity: 107.3295 cm^3
• Polarizability: 42.733025 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T006362

Labelled analogue of Tamsulosin Sulfonic Acid, an impurity of Tamsulosin (T006360).