5-amino-N-tert-butyl-2,4-difluorobenzene-1-sulfonamide

• ChemBase ID: 278402
• Molecular Formular: C10H14F2N2O2S
• Molecular Mass: 264.2921664
• Monoisotopic Mass: 264.07440514
• SMILES: S(=O)(=O)(c1cc(c(cc1F)F)N)NC(C)(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(N)c(cc1F)F)(C)C
• InChI: InChI=1S/C10H14F2N2O2S/c1-10(2,3)14-17(15,16)9-5-8(13)6(11)4-7(9)12/h4-5,14H,13H2,1-3H3
• InChIKey: AUIKFBHVTBIFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-tert-butyl-2,4-difluorobenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-tert-butyl-2,4-difluorobenzenesulfonamide
• Synonyms: 5-amino-N-tert-butyl-2,4-difluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11119295
• PubChem SID: 164334312
• PubChem CID: 29054504

CALCULATED PROPERTIES

• Acid pKa: 8.308399
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3127881
• LogD (pH = 7.4): 1.2688973
• Log P: 1.3133903
• Molar Refractivity: 62.0514 cm^3
• Polarizability: 23.63282 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.935

Product Information

• Purity: 95%