2-(aminomethyl)-3-fluoro-N,N-dimethylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 236234
• Molecular Formular: C9H14ClFN2O2S
• Molecular Mass: 268.7360632
• Monoisotopic Mass: 268.0448546
• SMILES: S(=O)(=O)(c1c(c(F)ccc1)CN)N(C)C.Cl
• Canonical SMILES: NCc1c(F)cccc1S(=O)(=O)N(C)C.Cl
• InChI: InChI=1S/C9H13FN2O2S.ClH/c1-12(2)15(13,14)9-5-3-4-8(10)7(9)6-11;/h3-5H,6,11H2,1-2H3;1H
• InChIKey: IIFOVEXGMGMFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-3-fluoro-N,N-dimethylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-3-fluoro-N,N-dimethylbenzenesulfonamide hydrochloride
• Synonyms: 2-(aminomethyl)-3-fluoro-N,N-dimethylbenzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22196539
• PubChem SID: 164292144
• PubChem CID: 71755666

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.19668
• LogD (pH = 7.4): -0.51328593
• Log P: 0.29509908
• Molar Refractivity: 56.6991 cm^3
• Polarizability: 22.376686 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.432

Product Information

• Purity: 95%