N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-(piperazin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 129400
• Molecular Formular: C17H18Br2FN3O3S
• Molecular Mass: 523.2145232
• Monoisotopic Mass: 520.94196467
• SMILES: C1CNCCN1c1cc(ccc1OC)S(=O)(=O)Nc1cc(Br)cc(F)c1Br
• Canonical SMILES: COc1ccc(cc1N1CCNCC1)S(=O)(=O)Nc1cc(Br)cc(c1Br)F
• InChI: InChI=1S/C17H18Br2FN3O3S/c1-26-16-3-2-12(10-15(16)23-6-4-21-5-7-23)27(24,25)22-14-9-11(18)8-13(20)17(14)19/h2-3,8-10,21-22H,4-7H2,1H3
• InChIKey: BLWHAZZXRHTFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-(piperazin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-(piperazin-1-yl)benzenesulfonamide
• Synonyms: SB-357,134

Database IDs

• PubChem SID: 162223694
• PubChem CID: 6918553
• CHEMBL: 329383
• Wikipedia Title: SB-357,134

CALCULATED PROPERTIES

• Acid pKa: 9.172357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.59797645
• LogD (pH = 7.4): 2.1575441
• Log P: 3.0764372
• Molar Refractivity: 109.9994 cm^3
• Polarizability: 42.60459 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false