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150727-06-3

Basic Information
CAS No.: 150727-06-3
Name: 4-tert-Butyl-N-(6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide
Article Data: 24
Molecular Structure:
Molecular Structure of 150727-06-3 (4-tert-Butyl-N-(6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide)
Formula: C25H24ClN5O4S
Molecular Weight: 526.016
Synonyms: p-tert-Butyl-N-[6-chloro-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl]benzenesulfonamide;
EINECS: 1312995-182-4
Density: 1.366 g/cm3
Melting Point: 212-214 °C
Boiling Point: 680.199 °C at 760 mmHg
Flash Point: 365.171 °C
Appearance: light pale yellow sold
PSA: 124.57000
LogP: 6.64000
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    4-TERT-BUTYL-N-(6-CHLORO-5-(2-METHOXYPHENOXY)-2,2'-BIPYRIMIDIN-4-YL)BENZENESULFONAMIDE

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  • 4-tert-Butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]-benzenesulfonamide

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    N-{6-chloro-5-(2-methoxy phenoxy)[2,2'-bipyrimidin]-4-yl}-4-(1,1-dimethylethyl) benzensulfonamide (CAS: 150727-06-3) Name 4-tert-Butyl-N-(6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide Syno

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Specification

The 4-tert-Butyl-N-(6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide, with the CAS registry number 150727-06-3, is also known as N-[6-Chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide. It belongs to the product categories of Pyrimidine; Bases & Related Reagents; Intermediates & Fine Chemicals; Nucleotides; Pharmaceuticals. This chemical's molecular formula is C25H24ClN5O4S and molecular weight is 526.00716. Its IUPAC name is called 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide. What's more, this chemical can be used as an intermediate of Bosentan which is a mixed endothelin receptor antagonist.

Physical properties of 4-tert-Butyl-N-(6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide: (1)ACD/LogP: 4.71; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 186; (6)ACD/BCF (pH 7.4): 9; (7)ACD/KOC (pH 5.5): 1289; (8)ACD/KOC (pH 7.4): 63; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.614; (13)Molar Refractivity: 135.994 cm3; (14)Molar Volume: 389.959 cm3; (15)Surface Tension: 59.386 dyne/cm; (16)Density: 1.349 g/cm3; (17)Flash Point: 363.053 °C; (18)Enthalpy of Vaporization: 99.346 kJ/mol; (19)Boiling Point: 676.696 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)Cl)OC4=CC=CC=C4OC
(2)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)
(3)InChIKey: XKISWHVJIZSPSC-UHFFFAOYSA-N