Bosentan monohydrate

C₂₇H₃₁N₅O₇SCAS 157212-55-0569.63 g/mol

Open in Covalent MOL file

Alcohol Ether Sulfonamide

Properties

Molecular formula: C₂₇H₃₁N₅O₇S
Molar mass: 569.63 g/mol
Exact mass: 569.1944 Da
Melting point: 114–118 °C
logP: 3.38Crippen estimate
Polar surface area: 177.2 Å²
H-bond donors / acceptors: 2 / 10
Rotatable bonds: 10

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H315 Causes skin irritation25% of notifiers
H317 May cause an allergic skin reaction16.7% of notifiers
H319 Causes serious eye irritation25% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation16.7% of notifiers
H361 Suspected of damaging fertility or the unborn child58.3% of notifiers
H412 Harmful to aquatic life with long lasting effects33.3% of notifiers

Aggregated from 12 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

157212-55-0

SMILES

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

InChIKey

SXTRWVVIEPWAKM-UHFFFAOYSA-N

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

Weigh it out

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

Names and synonyms

4 names

Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2′-bipyrimidin]-4-yl]-, hydrate (1:1)
Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2′-bipyrimidin]-4-yl]-, monohydrate
Bosentan hydrate
Stayveer

Work with Bosentan monohydrate

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.

Bosentan147536-97-8Anhydrous

Similar compounds

4-tert-Butyl-N-(6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide150727-06-368 % similar 4,6-Dichloro-5-(2-methoxyphenoxy)-2,2′-bipyrimidine150728-13-537 % similar Sulfadoxine2447-57-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook