N-(4-amino-2-fluorophenyl)methanesulfonamide

• ChemBase ID: 123684
• Molecular Formular: C7H9FN2O2S
• Molecular Mass: 204.2219632
• Monoisotopic Mass: 204.03687676
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)N)F)C
• Canonical SMILES: Nc1ccc(c(c1)F)NS(=O)(=O)C
• InChI: InChI=1S/C7H9FN2O2S/c1-13(11,12)10-7-3-2-5(9)4-6(7)8/h2-4,10H,9H2,1H3
• InChIKey: SOKCIJUMTHTSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-fluorophenyl)methanesulfonamide
• IUPAC Traditional name: N-(4-amino-2-fluorophenyl)methanesulfonamide
• Synonyms: N-(4-amino-2-fluorophenyl)methanesulfonamide

Database IDs

• PubChem SID: 162218037
• PubChem CID: 12254684

CALCULATED PROPERTIES

• Acid pKa: 8.510383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.343525
• LogD (pH = 7.4): -0.368518
• Log P: -0.339839
• Molar Refractivity: 47.658 cm^3
• Polarizability: 18.411459 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true