5-amino-N-cyclopropyl-2-fluorobenzene-1-sulfonamide

• ChemBase ID: 278461
• Molecular Formular: C9H11FN2O2S
• Molecular Mass: 230.2592432
• Monoisotopic Mass: 230.05252682
• SMILES: S(=O)(=O)(c1cc(N)ccc1F)NC1CC1
• Canonical SMILES: Fc1ccc(cc1S(=O)(=O)NC1CC1)N
• InChI: InChI=1S/C9H11FN2O2S/c10-8-4-1-6(11)5-9(8)15(13,14)12-7-2-3-7/h1,4-5,7,12H,2-3,11H2
• InChIKey: WYGNGRTXMWFPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-cyclopropyl-2-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-cyclopropyl-2-fluorobenzenesulfonamide
• Synonyms: 5-amino-N-cyclopropyl-2-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11621163
• PubChem SID: 164334371
• PubChem CID: 43255366

CALCULATED PROPERTIES

• Acid pKa: 8.738952
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58189636
• LogD (pH = 7.4): 0.5650977
• Log P: 0.58229315
• Molar Refractivity: 55.2406 cm^3
• Polarizability: 21.315186 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.103

Product Information

• Purity: 95%