N-tert-butyl-3-cyano-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 239095
• Molecular Formular: C11H13FN2O2S
• Molecular Mass: 256.2965232
• Monoisotopic Mass: 256.06817689
• SMILES: S(=O)(=O)(NC(C)(C)C)c1cc(C#N)c(cc1)F
• Canonical SMILES: N#Cc1cc(ccc1F)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C11H13FN2O2S/c1-11(2,3)14-17(15,16)9-4-5-10(12)8(6-9)7-13/h4-6,14H,1-3H3
• InChIKey: NJCMKVQJMGRUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-cyano-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-tert-butyl-3-cyano-4-fluorobenzenesulfonamide
• Synonyms: N-tert-butyl-3-cyano-4-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD19126022
• PubChem SID: 164295005
• PubChem CID: 55169415

CALCULATED PROPERTIES

• Acid pKa: 9.523966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.855674
• LogD (pH = 7.4): 1.8528303
• Log P: 1.8557104
• Molar Refractivity: 62.8562 cm^3
• Polarizability: 24.537848 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.542

Product Information

• Purity: 95%