N-(3-aminophenyl)-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 14449
• Molecular Formular: C12H11FN2O2S
• Molecular Mass: 266.2913432
• Monoisotopic Mass: 266.05252682
• SMILES: c1(S(=O)(=O)Nc2cc(ccc2)N)ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C12H11FN2O2S/c13-9-4-6-12(7-5-9)18(16,17)15-11-3-1-2-10(14)8-11/h1-8,15H,14H2
• InChIKey: MGYRPTXKLDYADH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-(3-aminophenyl)-4-fluorobenzenesulfonamide
• Synonyms: N-(3-Amino-phenyl)-4-fluoro-benzenesulfonamide

Database IDs

• CAS Number: 436089-66-6
• MDL Number: MFCD02593904
• PubChem SID: 160977756
• PubChem CID: 1133321

CALCULATED PROPERTIES

• Acid pKa: 7.954079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7606122
• LogD (pH = 7.4): 1.681215
• Log P: 1.774687
• Molar Refractivity: 67.807 cm^3
• Polarizability: 26.030384 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false