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

• ChemBase ID: 170485
• Molecular Formular: C25H24ClN5O5S
• Molecular Mass: 542.00656
• Monoisotopic Mass: 541.11866757
• SMILES: c1cc(ccc1S(=O)(=O)Nc1nc(nc(c1Oc1ccccc1OC)Cl)c1ncccn1)C(CO)(C)C
• Canonical SMILES: COc1ccccc1Oc1c(Cl)nc(nc1NS(=O)(=O)c1ccc(cc1)C(CO)(C)C)c1ncccn1
• InChI: InChI=1S/C25H24ClN5O5S/c1-25(2,15-32)16-9-11-17(12-10-16)37(33,34)31-22-20(36-19-8-5-4-7-18(19)35-3)21(26)29-24(30-22)23-27-13-6-14-28-23/h4-14,32H,15H2,1-3H3,(H,29,30,31)
• InChIKey: IJMIBRWHOCGOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-chloro-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]-4-(1-hydroxy-2-methylpropan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[6-chloro-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
• Synonyms: 4-(2-Hydroxy-1,1-dimethylethyl)benzenesulfonamide

Database IDs

• CAS Number: 374067-96-6
• PubChem SID: 164226395
• PubChem CID: 57363779

CALCULATED PROPERTIES

• Acid pKa: 5.8018494
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 4.64281
• LogD (pH = 7.4): 3.836247
• Log P: 4.8003507
• Molar Refractivity: 161.229 cm^3
• Polarizability: 54.022533 Å^3
• Polar Surface Area: 136.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 100-102°C

Safety Information

• Storage Condition: Refrigerator

REFERENCES

• Morimoto, H., et al.: J. Med. Chem., 44, 3369 (2001)