Bosentan potassium

C27H29KN5O6S — CID 66744754

IUPAC—
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO.[K]
InChIInChI=1S/C27H29N5O6S.K/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);
InChIKeyHMTVBUNRGIIXSG-UHFFFAOYSA-N
MW590.72 g/mol
LogP3.82
Rot. Bonds10

About Bosentan potassium

Bosentan potassium (PubChem CID 66744754) has the molecular formula C27H29KN5O6S and a molecular weight of 590.72 g/mol.

Molecular Properties

Compound NameBosentan potassium
PubChem CID66744754
Molecular FormulaC27H29KN5O6S
Molecular Weight590.72 g/mol
Exact Mass590.15
IUPAC Name—
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO.[K]
InChIInChI=1S/C27H29N5O6S.K/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);
InChIKeyHMTVBUNRGIIXSG-UHFFFAOYSA-N
XLogP3.82
TPSA145.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.72
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrochloride
CID 44514424
4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid
CID 18327376
4-tert-butyl-2,3,5,6-tetradeuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
CID 25207767
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139615672
4-tert-butyl-N-[6-chloro-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide;4-tert-butyl-N-[6-(2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide
CID 158312886
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19432649
sodium;4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;4,6-dichloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine;ethane-1,2-diol;hydride
CID 162177960
methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate
CID 18327453
4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139790288
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide
CID 18327368
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylsulfonylpyrimidin-4-yl]benzenesulfonamide
CID 18931061
4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide
CID 59818114

Frequently Asked Questions

What is the IUPAC name of Bosentan potassium?
The IUPAC name of Bosentan potassium (CID 66744754) is not available.
What is the SMILES notation for Bosentan potassium?
The canonical SMILES for Bosentan potassium is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO.[K].
What is the InChIKey of Bosentan potassium?
The InChIKey is HMTVBUNRGIIXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6S.K/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);.
What are the key properties of Bosentan potassium?
Bosentan potassium has a molecular weight of 590.72 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Bosentan potassium is sourced from PubChem (CID 66744754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).