Cas no 253688-61-8 (Desmethyl Bosentan-d4)

Desmethyl Bosentan-d4 structure
Desmethyl Bosentan-d4 structure
Product Name:Desmethyl Bosentan-d4
CAS No:253688-61-8
MF:C26H27N5O6S
MW:537.58748459816
CID:825405
PubChem ID:6426756
Update Time:2025-04-19

Desmethyl Bosentan-d4 Chemical and Physical Properties

Names and Identifiers

    • Desmethyl Bosentan
    • Desmethyl Bosentan-d4
    • 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
    • J-015961
    • SCHEMBL7796731
    • AKOS030240417
    • BDBM50532572
    • UNII-N373R7N42R
    • 4-(1,1-DIMETHYLETHYL)-N-(6-(2-HYDROXYETHOXY)-5-(2-HYDROXYPHENOXY)(2,2'-BIPYRIMIDIN)-4-YL)BENZENESULFONAMIDE
    • BOSENTAN METABOLITE, RO 47-8634
    • NS00116369
    • HY-145516
    • 4-(tert-Butyl)-N-(6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamide
    • BENZENESULFONAMIDE, 4-(1,1-DIMETHYLETHYL)-N-(6-(2-HYDROXYETHOXY)-5-(2-HYDROXYPHENOXY)(2,2'-BIPYRIMIDIN)-4-YL)-
    • 4-(1,1-Dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzenesulfonamide
    • Ro 47-8634
    • DEMETHOXYBOSENTAN
    • 4-(1,1-Dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzenesulfonamide; Ro 47-8634; Bosentan O-Desmethyl Impurity; 4-(1,1-Dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy); [2,2'-Bipyrimidin]-4-yl]benzenesulfonamide;
    • CHEMBL3956076
    • CS-0375611
    • 4-tert-butyl-N-(6-(2-hydroxy-ethoxy)-5-(2-hydroxy-phenoxy)-2,2'-bipyrimidin-4-yl)-benzenesulfonamide
    • 253688-61-8
    • DTXSID10423786
    • Ro-47-8634
    • N373R7N42R
    • Inchi: 1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31)
    • InChI Key: STTLKJGYAWXIPP-UHFFFAOYSA-N
    • SMILES: S(C1C=CC(=CC=1)C(C)(C)C)(NC1C(=C(N=C(C2N=CC=CN=2)N=1)OCCO)OC1C=CC=CC=1O)(=O)=O

Computed Properties

  • Exact Mass: 537.16800
  • Monoisotopic Mass: 537.16820477g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 38
  • Rotatable Bond Count: 10
  • Complexity: 823
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.5
  • Topological Polar Surface Area: 165?2

Experimental Properties

  • PSA: 165.03000
  • LogP: 5.05470

Desmethyl Bosentan-d4 Pricemore >>

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