2-amino-N-(3-fluoro-4-methylphenyl)ethane-1-sulfonamide hydrochloride

• ChemBase ID: 258050
• Molecular Formular: C9H14ClFN2O2S
• Molecular Mass: 268.7360632
• Monoisotopic Mass: 268.0448546
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)C)F)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)Nc1ccc(c(c1)F)C.Cl
• InChI: InChI=1S/C9H13FN2O2S.ClH/c1-7-2-3-8(6-9(7)10)12-15(13,14)5-4-11;/h2-3,6,12H,4-5,11H2,1H3;1H
• InChIKey: YFMONYXJGSUQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3-fluoro-4-methylphenyl)ethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(3-fluoro-4-methylphenyl)ethanesulfonamide hydrochloride
• Synonyms: 2-amino-N-(3-fluoro-4-methylphenyl)ethanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11505606
• PubChem SID: 164313960
• PubChem CID: 42941924

CALCULATED PROPERTIES

• Acid pKa: 9.382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.320153
• LogD (pH = 7.4): -0.71692306
• Log P: 0.06141581
• Molar Refractivity: 56.0724 cm^3
• Polarizability: 22.339973 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.279

Product Information

• Purity: 95%