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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 150727-06-3
• PubChem SID: 162258520
• PubChem CID: 11135160

CALCULATED PROPERTIES

• Acid pKa: 5.820072
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.9086943
• LogD (pH = 7.4): 5.1006236
• Log P: 6.060989
• Molar Refractivity: 159.4543 cm^3
• Polarizability: 53.371902 Å^3
• Polar Surface Area: 116.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 212-214°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - C368750

An intermediate of Bosentan, which is a mixed endothelin receptor antagonist.