4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide hydrate

• ChemBase ID: 287111
• Molecular Formular: C27H31N5O7S
• Molecular Mass: 569.62934
• Monoisotopic Mass: 569.19441936
• SMILES: O=S(=O)(c1ccc(C(C)(C)C)cc1)Nc1nc(c2ncccn2)nc(OCCO)c1Oc1ccccc1OC.O
• Canonical SMILES: OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccn1.O
• InChI: InChI=1S/C27H29N5O6S.H2O/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24;/h5-15,33H,16-17H2,1-4H3,(H,30,31,32);1H2
• InChIKey: SXTRWVVIEPWAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide hydrate
• IUPAC Traditional name: bosentan hydrate
• Synonyms: 4-(tert-Butyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamide hydrate; Bosentan Hydrate

Database IDs

• CAS Number: 157212-55-0
• MDL Number: MFCD09751188
• PubChem SID: 180672642
• PubChem CID: 185462

CALCULATED PROPERTIES

• Acid pKa: 5.795967
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 4.7824826
• LogD (pH = 7.4): 3.976462
• Log P: 4.941747
• Molar Refractivity: 166.6572 cm^3
• Polarizability: 56.402653 Å^3
• Polar Surface Area: 145.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: ETA Receptor

Product Information

• Purity: 95+%
• Salt Data: Hydrate