Bosentan

C₂₇H₂₉N₅O₆SCAS 147536-97-8551.62 g/mol

Open in Covalent MOL file

Alcohol Ether Sulfonamide

Properties

Molecular formula: C₂₇H₂₉N₅O₆S
Molar mass: 551.62 g/mol
Exact mass: 551.1839 Da
logP: 4.20Crippen estimate
Polar surface area: 145.7 Å²
H-bond donors / acceptors: 2 / 10
Rotatable bonds: 10

Hazards

Danger

H302 Harmful if swallowed40% of notifiers
H360 May damage fertility or the unborn child20% of notifiers
H361 Suspected of damaging fertility or the unborn child60% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child20% of notifiers
H412 Harmful to aquatic life with long lasting effects80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P270, P273, P280, P301+P317, P318, P330, P405, P501

Identifiers

CAS number

147536-97-8

SMILES

COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO

InChIKey

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

p-tert-Butyl-N-[6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl]benzenesulfonamide
Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2′-bipyrimidin]-4-yl]-
4-(1,1-Dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2′-bipyrimidin]-4-yl]benzenesulfonamide
Ro 47-0203
Ro 47-0203/039
Tracleer
Actelion
ACT 434964

Work with Bosentan

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Bosentan monohydrate157212-55-0Hydrate

Similar compounds

4-tert-Butyl-N-(6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide150727-06-371 % similar 4,6-Dichloro-5-(2-methoxyphenoxy)-2,2′-bipyrimidine150728-13-539 % similar Sulfadoxine2447-57-632 % similar tert-Butylphenyl imidazolylphenyl sulfonamide945526-43-230 % similar N-(2-((4-Hydroxyphenyl)amino)-3-pyridinyl)-4-methoxybenzenesulfonamide141430-65-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook