5-amino-N-cyclopropyl-2,4-difluorobenzene-1-sulfonamide

• ChemBase ID: 278827
• Molecular Formular: C9H10F2N2O2S
• Molecular Mass: 248.2497064
• Monoisotopic Mass: 248.04310501
• SMILES: S(=O)(=O)(c1cc(c(cc1F)F)N)NC1CC1
• Canonical SMILES: Fc1cc(F)c(cc1S(=O)(=O)NC1CC1)N
• InChI: InChI=1S/C9H10F2N2O2S/c10-6-3-7(11)9(4-8(6)12)16(14,15)13-5-1-2-5/h3-5,13H,1-2,12H2
• InChIKey: YYLHEDOULRBAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-cyclopropyl-2,4-difluorobenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-cyclopropyl-2,4-difluorobenzenesulfonamide
• Synonyms: 5-amino-N-cyclopropyl-2,4-difluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11118459
• PubChem SID: 164334737
• PubChem CID: 29045570

CALCULATED PROPERTIES

• Acid pKa: 8.316006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.72440416
• LogD (pH = 7.4): 0.681227
• Log P: 0.72499514
• Molar Refractivity: 55.457 cm^3
• Polarizability: 21.131561 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%