3-amino-N-cyclopropyl-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 277122
• Molecular Formular: C9H11FN2O2S
• Molecular Mass: 230.2592432
• Monoisotopic Mass: 230.05252682
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)N)NC1CC1
• Canonical SMILES: Fc1ccc(cc1N)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C9H11FN2O2S/c10-8-4-3-7(5-9(8)11)15(13,14)12-6-1-2-6/h3-6,12H,1-2,11H2
• InChIKey: HCCVCLVGEHDFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclopropyl-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-cyclopropyl-4-fluorobenzenesulfonamide
• Synonyms: 3-amino-N-cyclopropyl-4-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09900777
• PubChem SID: 164333032
• PubChem CID: 22019122

CALCULATED PROPERTIES

• Acid pKa: 9.81564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5822692
• LogD (pH = 7.4): 0.58081865
• Log P: 0.58229315
• Molar Refractivity: 55.2406 cm^3
• Polarizability: 21.314632 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%