N-[4-fluoro-2-(4-methylbenzenesulfonamido)-5-nitrophenyl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 95401
• Molecular Formular: C20H18FN3O6S2
• Molecular Mass: 479.5018232
• Monoisotopic Mass: 479.06210553
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Nc1c(cc(c(c1)[N+](=O)[O-])F)NS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cc([N+](=O)[O-])c(cc1NS(=O)(=O)c1ccc(cc1)C)F
• InChI: InChI=1S/C20H18FN3O6S2/c1-13-3-7-15(8-4-13)31(27,28)22-18-11-17(21)20(24(25)26)12-19(18)23-32(29,30)16-9-5-14(2)6-10-16/h3-12,22-23H,1-2H3
• InChIKey: BCMRZDOSXXSLEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-fluoro-2-(4-methylbenzenesulfonamido)-5-nitrophenyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[4-fluoro-2-(4-methylbenzenesulfonamido)-5-nitrophenyl]-4-methylbenzenesulfonamide
• Synonyms: N1-(4-fluoro-2-{[(4-methylphenyl)sulphonyl]amino}-5-nitrophenyl)-4-methylbenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00113575
• PubChem SID: 162082050
• PubChem CID: 3749253

CALCULATED PROPERTIES

• Acid pKa: 6.967443
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.0450554
• LogD (pH = 7.4): 3.3786068
• Log P: 4.0581055
• Molar Refractivity: 117.3459 cm^3
• Polarizability: 45.263866 Å^3
• Polar Surface Area: 138.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true