Back to Search
Molecule
Bosentan
CAS: 147536-97-8 · C27H29N5O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 147536-97-8
- Molecular Formula
- C27H29N5O6S
- Molecular Mass
- 551.63 g/mol
Identifiers
CAS Registry Number
147536-97-8
SMILES
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChI Key
GJPICJJJRGTNOD-UHFFFAOYSA-N
InChI
InChI=1S/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)
Names and Synonyms
- Bosentan Common Name
- p-tert-Butyl-N-[6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl]benzenesulfonamide Synonym
- Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2′-bipyrimidin]-4-yl]- Synonym
- 4-(1,1-Dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2′-bipyrimidin]-4-yl]benzenesulfonamide Synonym
- Bosentan Synonym
- Ro 47-0203 Synonym
- Ro 47-0203/039 Synonym
- Tracleer Synonym
- Actelion Synonym
- ACT 434964 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 551.63 g/mol | CAS Common Chemistry |
| 551.6250000000002 g/mol | RDKit | |
| 551.625 g/mol | RDKit | |
| 551.618 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC=1N=C(N=C(OCCO)C1OC=2C=CC=CC2OC)C3=NC=CC=N3)C4=CC=C(C=C4)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/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) | CAS Common Chemistry |
| InChI Key | InChIKey=GJPICJJJRGTNOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bosentan | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 145.65 Ų | RDKit |
| LogP | 4.203900000000004 | RDKit |
| 4.2039 | RDKit | |
| Molar Refractivity | 144.65729999999982 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2593 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 551.1838546480001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 551.63 g/mol. Edit any field — others recompute live.
