3-hydroxy-4-{2-[5-methoxy-2-methyl-4-(methylsulfamoyl)phenyl]diazen-1-yl}-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide

• ChemBase ID: 798324
• Molecular Formular: C27H24N6O6S
• Molecular Mass: 560.58106
• Monoisotopic Mass: 560.14780352
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1cc2c([nH]c(=O)[nH]2)cc1)O)N=Nc1c(cc(c(c1)OC)S(=O)(=O)NC)C
• Canonical SMILES: COc1cc(N=Nc2c(O)c(cc3c2cccc3)C(=O)Nc2ccc3c(c2)[nH]c(=O)[nH]3)c(cc1S(=O)(=O)NC)C
• InChI: InChI=1S/C27H24N6O6S/c1-14-10-23(40(37,38)28-2)22(39-3)13-20(14)32-33-24-17-7-5-4-6-15(17)11-18(25(24)34)26(35)29-16-8-9-19-21(12-16)31-27(36)30-19/h4-13,28,34H,1-3H3,(H,29,35)(H2,30,31,36)
• InChIKey: FQVVGIYUIPHSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-{2-[5-methoxy-2-methyl-4-(methylsulfamoyl)phenyl]diazen-1-yl}-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-4-{2-[5-methoxy-2-methyl-4-(methylsulfamoyl)phenyl]diazen-1-yl}-N-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide
• Synonyms: n-(2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)-3-hydroxy-4-((5-methoxy-2-methyl-4-((methylamino)sulphonyl)phenyl)azo)naphthalene-2-carboxamide

Database IDs

• CAS Number: 61951-98-2

CALCULATED PROPERTIES

• Acid pKa: 9.441074
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 4.5145116
• LogD (pH = 7.4): 4.5110188
• Log P: 4.5145564
• Molar Refractivity: 156.8374 cm^3
• Polarizability: 57.157475 Å^3
• Polar Surface Area: 170.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%