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150727-06-3 molecular structure
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4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide

ChemBase ID: 164385
Molecular Formular: C25H24ClN5O4S
Molecular Mass: 526.00716
Monoisotopic Mass: 525.12375295
SMILES and InChIs

SMILES:
n1c(nc(c(c1NS(=O)(=O)c1ccc(cc1)C(C)(C)C)Oc1ccccc1OC)Cl)c1ncccn1
Canonical SMILES:
COc1ccccc1Oc1c(Cl)nc(nc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccn1
InChI:
InChI=1S/C25H24ClN5O4S/c1-25(2,3)16-10-12-17(13-11-16)36(32,33)31-22-20(35-19-9-6-5-8-18(19)34-4)21(26)29-24(30-22)23-27-14-7-15-28-23/h5-15H,1-4H3,(H,29,30,31)
InChIKey:
XKISWHVJIZSPSC-UHFFFAOYSA-N

Cite this record

CBID:164385 http://www.chembase.cn/molecule-164385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide
IUPAC Traditional name
4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzenesulfonamide
Synonyms
4-tert-Butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl]benzeneSulfonamide
N-[6-Chloro-5-(2-methoxyphenoxy)-(2,2-bipyrimidine)4-4-yl]-(1,1-dimethylethyl)-benzenesulfonamide
4-tert-Butyl-N-(6-chloro-5-(2-Methoxyphenoxy)-2,2'-bipyriMidin-4-yl)benzenesulfonaMide
CAS Number
150727-06-3
PubChem SID
162258520
PubChem CID
11135160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11135160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.820072  H Acceptors
H Donor LogD (pH = 5.5) 5.9086943 
LogD (pH = 7.4) 5.1006236  Log P 6.060989 
Molar Refractivity 159.4543 cm3 Polarizability 53.371902 Å3
Polar Surface Area 116.19 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
212-214°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C368750 external link
An intermediate of Bosentan, which is a mixed endothelin receptor antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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