1.0 2016-05-22 05:50:57 UTC 2026-08-22 07:26:47 UTC Bosentan SmallMolecule Bosentan is an organic compound with the chemical formula C27H29N5O6S. Bosentan belongs to the pyrimidines and pyrimidine derivatives, a subclass of diazines within the organic compounds. With an average molecular weight of 551.61 g/mol, Bosentan is a heavy molecule. Within the hierarchy of chemical classification, it is further categorized under the superclass of organoheterocyclic compounds. The compound acts on two recorded protein targets, serving as an antagonist of the Endothelin receptor type B (EDNRB) and the Endothelin-1 receptor (EDNRA). Bosentan is associated with four recorded sources. These include pharmaceuticals and veterinary products, specifically within the categories of gynecologicals and antihypertensives, as well as household cleaning and consumer products such as non electric simulated smoking devices. Additionally, it is found in electrical and electronic equipment, specifically television systems. The recorded route of exposure for this compound is oral. C27H29N5O6S 551.614 551.183854375 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide bosentan 147536-97-8 COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1 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) GJPICJJJRGTNOD-UHFFFAOYSA-N Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Bipyrimidines and oligopyrimidines Alkyl aryl ethers Aminosulfonyl compounds Anisoles Azacyclic compounds Benzenesulfonamides Benzenesulfonyl compounds Diarylethers Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Methoxybenzenes Organic oxides Organonitrogen compounds Organopnictogen compounds Organosulfonamides Phenoxy compounds Phenylpropanes Primary alcohols Alcohol Alkyl aryl ether Aminosulfonyl compound Anisole Aromatic heteromonocyclic compound Azacycle Benzenesulfonamide Benzenesulfonyl group Benzenoid Bipyrimidine Diaryl ether Ether Heteroaromatic compound Hydrocarbon derivative Imidolactam Methoxybenzene Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid amide Organosulfonic acid or derivatives Organosulfur compound Phenol ether Phenoxy compound Phenylpropane Primary alcohol Sulfonyl Aromatic heteromonocyclic compounds primary alcohol pyrimidines sulfonamide Detected and Not Quantified Bosentan Drug Metabolism Action Pathway SMP0143008 logp 4.94 logp 4.18 ALOGPS logs -4.79 ALOGPS solubility 9.04e-03 g/l ALOGPS logp 4.94 ChemAxon pka_strongest_acidic 5.8 ChemAxon pka_strongest_basic -0.43 ChemAxon iupac 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide ChemAxon average_mass 551.614 ChemAxon mono_mass 551.183854375 ChemAxon smiles COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1 ChemAxon formula C27H29N5O6S ChemAxon 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) ChemAxon inchikey GJPICJJJRGTNOD-UHFFFAOYSA-N ChemAxon polar_surface_area 145.65 ChemAxon refractivity 166.66 ChemAxon polarizability 57.89 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 9 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f726791df30> DB00559 104865 94651 BE0000043 BE0000521