Structure & Deep Data of Desmethyl Bosentan (C26H27N5O6S)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Desmethyl Bosentan molecule contains a total of 68 bond(s). There are 41 non-H bond(s), 26 multiple bond(s), 10 rotatable bond(s), 2 double bond(s), 24 aromatic bond(s), 4 six-membered ring(s), 1 hydroxyl group(s), 1 aromatic hydroxyl(s), 1 primary alcohol(s), 2 ether(s) (aromatic), 1 sulfonamide(s) (thio-/dithio-), and 2 Pyrimidine(s). Images of the chemical structure of Desmethyl Bosentan are given below:

The 2D chemical structure image of Desmethyl Bosentan is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Desmethyl Bosentan are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of Desmethyl Bosentan is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Desmethyl Bosentan. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Desmethyl Bosentan Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Desmethyl Bosentan

  The SMILES string of Desmethyl Bosentan is CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2nc(nc(OCCO)c2Oc3ccccc3O)c4ncccn4, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Desmethyl Bosentan.

• Structure Data File (SDF/MOL File) of Desmethyl Bosentan

  The structure data file (SDF/MOL File) of Desmethyl Bosentan is available for download in the SDF page of Desmethyl Bosentan, which provides the information about the atoms, bonds, connectivity and coordinates of Desmethyl Bosentan. The Desmethyl Bosentan structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Desmethyl Bosentan

  The molecular formula of Desmethyl Bosentan is available in chemical formula page of Desmethyl Bosentan, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Desmethyl Bosentan

  The molecular weight of Desmethyl Bosentan is available in molecular weight page of Desmethyl Bosentan, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of Desmethyl Bosentan

  The Desmethyl Bosentan compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Desmethyl Bosentan including the various registry numbers, if available:

  • N-[6-(2-Hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl]-4-tert-butylbenzenesulfonamide
  • 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
  • 4-(1,1-Dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)[2,2 inverted exclamation mark -bipyrimidin]-4-yl]benzenesulfonamide
  • J-015961
  • Bosentan metabolite Ro 47-8634
  • Ro 47-8634
  • 253688-61-8
  • Desmethyl Bosentan

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Desmethyl Bosentan Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Desmethyl Bosentan?
C26H27N5O6S
How many atoms and what are the elements included the Desmethyl Bosentan molecule?
65 atom(s) - 27 Hydrogen atom(s), 26 Carbon atom(s), 5 Nitrogen atom(s), 6 Oxygen atom(s), and 1 Sulfur atom(s)
How many chemical bonds and what kind of bonds are included the Desmethyl Bosentan structure?
68 bond(s) - 41 non-H bond(s), 26 multiple bond(s), 10 rotatable bond(s), 2 double bond(s), 24 aromatic bond(s), 4 six-membered ring(s), 1 hydroxyl group(s), 1 aromatic hydroxyl(s), 1 primary alcohol(s), 2 ether(s) (aromatic), 1 sulfonamide(s) (thio-/dithio-), and 2 Pyrimidine(s)
What’s the Desmethyl Bosentan’s molecular weight?
537.58748 g/mol
What’s the SMILES code of Desmethyl Bosentan?
CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2nc(nc(OCCO)c2Oc3ccccc3O)c4ncccn4
What’s the InChI string of Desmethyl Bosentan?
InChI=1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31)
What’s the InChIKey code of Desmethyl Bosentan?
STTLKJGYAWXIPP-UHFFFAOYSA-N

21 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).