4-bromo-N-(2H-indazol-6-yl)-3-methoxybenzene-1-sulfonamide

• ChemBase ID: 285770
• Molecular Formular: C14H12BrN3O3S
• Molecular Mass: 382.23238
• Monoisotopic Mass: 380.97827426
• SMILES: S(=O)(=O)(Nc1cc2c(cc1)c[nH]n2)c1cc(c(cc1)Br)OC
• Canonical SMILES: COc1cc(ccc1Br)S(=O)(=O)Nc1ccc2c(c1)n[nH]c2
• InChI: InChI=1S/C14H12BrN3O3S/c1-21-14-7-11(4-5-12(14)15)22(19,20)18-10-3-2-9-8-16-17-13(9)6-10/h2-8,18H,1H3,(H,16,17)
• InChIKey: AVKIOQXATQRWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(2H-indazol-6-yl)-3-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-(2H-indazol-6-yl)-3-methoxybenzenesulfonamide
• Synonyms: 4-bromo-N-(2H-indazol-6-yl)-3-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD21602631
• PubChem SID: 180671301
• PubChem CID: 1509868

CALCULATED PROPERTIES

• Acid pKa: 7.4722753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.747356
• LogD (pH = 7.4): 2.5251389
• Log P: 2.7515035
• Molar Refractivity: 86.7418 cm^3
• Polarizability: 34.82617 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.379

Product Information

• Purity: 95%