chempirical

Bosentan monohydrate

C27H31N5O7SCAS 157212-55-0569.63 g/mol

Open in Covalent MOL file
OONHSOONNNNOOHH2O
AlcoholEtherSulfonamide

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 Ų
H-bond donors / acceptors
2 / 10
Rotatable bonds
10

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

Similar compounds

Bosentan147536-97-896 % similar 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