2-(aminomethyl)-3-fluoro-N-methylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 237552
• Molecular Formular: C8H12ClFN2O2S
• Molecular Mass: 254.7094832
• Monoisotopic Mass: 254.02920453
• SMILES: S(=O)(=O)(c1c(c(F)ccc1)CN)NC.Cl
• Canonical SMILES: NCc1c(F)cccc1S(=O)(=O)NC.Cl
• InChI: InChI=1S/C8H11FN2O2S.ClH/c1-11-14(12,13)8-4-2-3-7(9)6(8)5-10;/h2-4,11H,5,10H2,1H3;1H
• InChIKey: VUEFVSOZQNZIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-3-fluoro-N-methylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-3-fluoro-N-methylbenzenesulfonamide hydrochloride
• Synonyms: 2-(aminomethyl)-3-fluoro-N-methylbenzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22369977
• PubChem SID: 164293462
• PubChem CID: 71755955

CALCULATED PROPERTIES

• Acid pKa: 9.251079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4151418
• LogD (pH = 7.4): -0.7398404
• Log P: -0.17728168
• Molar Refractivity: 51.8024 cm^3
• Polarizability: 20.553156 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.318

Product Information

• Purity: 95%