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API & reference standards

Bosentan

Bosentan is listed in the API and reference-standard collection. Its represented structure has formula C27H29N5O6S and a calculated molecular weight of 551.62 g/mol.

2D chemical structure

O O N H S O O N N N N O O H

Chemical identity

Catalog name
Bosentan
Common name
Bosentan
Chemical name
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
CAS
Not available
SMILES
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
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)
InChIKey
GJPICJJJRGTNOD-UHFFFAOYSA-N

Record ID: A083f29eef8db

Computed properties

C27H29N5O6S Molecular formula
551.625 g/molMolecular weight
551.1839 DaMonoisotopic exact mass
145.65 ŲTopological polar surface area
4.2039 Calculated LogP (Wildman–Crippen)
144.6573 cm³/molMolar refractivity (Wildman–Crippen)
10 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 8 16 24 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight551.62589.29
Calculated LogP (Wildman–Crippen)4.203981.06
Topological polar surface area145.6588.38
Hydrogen-bond acceptors1093.21
Hydrogen-bond donors264.87
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC27H29N5O6Sdimensionless
Molecular weight551.625g/mol
Monoisotopic exact mass551.1839Da
Topological polar surface area145.65Ų
Calculated LogP (Wildman–Crippen)4.2039dimensionless
Molar refractivity (Wildman–Crippen)144.6573cm³/mol
Hydrogen-bond acceptors10count
Hydrogen-bond donors2count
Rotatable bonds (strict)10count
Heavy atoms39count
Heteroatoms12count
Rings4count
Aromatic rings4count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2593fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area226.4814Ų
Valence electrons204count
Radical electrons0count
Bertz complexity1,525.0503index
Balaban J1.8512index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Bosentan

PDE, HBEL and impurity assessment for Bosentan

For a substance-specific assessment, request a PDE report for Bosentan or explore HBEL derivation for Bosentan. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Bosentan and qualification of impurities related to Bosentan.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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