[Synonyms]
Bosentan
Tracleer
Bosentan hydrate
Bosentan [USAN:INN:BAN]
C27H29N5O6S
Ro 47-0203
Ro-47-0203
DB00559
LS-31532
Ro 47-0203/039
[Structure]
![Bosentan ,Tracleer ,Bosentan hydrate,Bosentan [USAN:INN:BAN],C27H29N5O](/file/upload/dataimg/11/104865.png)
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-
ylpyrimidin-4-yl]benzenesulfonamide
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=
CC=C4OC
InChI: InChI=1/C27H29N5O6S/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)/f/h32H
Bosentan
Tracleer
Bosentan hydrate
Bosentan [USAN:INN:BAN]
C27H29N5O6S
Ro 47-0203
Ro-47-0203
DB00559
LS-31532
Ro 47-0203/039
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 551.61406 [g/mol] |
| Molecular Formula | C27H29N5O6S |
| XLogP | 3.7 |
| H-Bond Donor | 2 |
| H-Bond Acceptor | 11 |
| Rotatable Bond Count | 11 |
| Tautomer Count | 3 |
| Exact Mass | 551.183854 |
| MonoIsotopic Mass | 551.183854 |
| Topological Polar Surface Area | 146 |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 839 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-
ylpyrimidin-4-yl]benzenesulfonamide
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=
CC=C4OC
InChI: InChI=1/C27H29N5O6S/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)/f/h32H
