Home > Compound List > Compound details
253688-60-7 molecular structure
click picture or here to close

4-(1-hydroxy-2-methylpropan-2-yl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide

ChemBase ID: 170293
Molecular Formular: C27H29N5O7S
Molecular Mass: 567.61346
Monoisotopic Mass: 567.17876929
SMILES and InChIs

SMILES:
c1cc(ccc1S(=O)(=O)Nc1nc(nc(c1Oc1ccccc1OC)OCCO)c1ncccn1)C(CO)(C)C
Canonical SMILES:
OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cc1)C(CO)(C)C)c1ncccn1
InChI:
InChI=1S/C27H29N5O7S/c1-27(2,17-34)18-9-11-19(12-10-18)40(35,36)32-23-22(39-21-8-5-4-7-20(21)37-3)26(38-16-15-33)31-25(30-23)24-28-13-6-14-29-24/h4-14,33-34H,15-17H2,1-3H3,(H,30,31,32)
InChIKey:
FAJQMBCLPZWTQJ-UHFFFAOYSA-N

Cite this record

CBID:170293 http://www.chembase.cn/molecule-170293.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1-hydroxy-2-methylpropan-2-yl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide
IUPAC Traditional name
4-(1-hydroxy-2-methylpropan-2-yl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzenesulfonamide
Synonyms
4-(2-Hydroxy-1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-benzenesulfonamide
Ro 48-8634
Ro 48-5033
Hydroxy Bosentan
CAS Number
253688-60-7
PubChem SID
164226203
PubChem CID
6426755

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H830270 external link Add to cart
PubChem 6426755 external link
Data Source Data ID Price
TRC
H830270 external link Add to cart Please log in.
Data Source Data ID
PubChem 6426755 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.778412  H Acceptors 10 
H Donor LogD (pH = 5.5) 3.5166147 
LogD (pH = 7.4) 2.712367  Log P 3.6811087 
Molar Refractivity 168.4319 cm3 Polarizability 57.05375 Å3
Polar Surface Area 165.88 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
128-132°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H830270 external link
The active metabolite of Bosentan, a mixed endothelin receptor antagonist which is used as a vasodilator.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Clozel, M., et al.: J. Pharmacol. Exp. Ther., 270, 228 (1994)
  • • Gutsch, G., et al.: Cardiovasc. Drugs Ther., 10, 717 (1994)
  • • Weber, C., et al.: Clin Pharmacol. Ther., 60, 124 (1994)
  • • Krum, H., et al.: N. Engl. J. Med., 338, 784 (1998)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle