2-(4-hydrazinylphenyl)-N-methylethane-1-sulfonamide hydrochloride

• ChemBase ID: 170038
• Molecular Formular: C9H16ClN3O2S
• Molecular Mass: 265.76024
• Monoisotopic Mass: 265.06517545
• SMILES: Cl.c1cc(ccc1CCS(=O)(=O)NC)NN
• Canonical SMILES: NNc1ccc(cc1)CCS(=O)(=O)NC.Cl
• InChI: InChI=1S/C9H15N3O2S.ClH/c1-11-15(13,14)7-6-8-2-4-9(12-10)5-3-8;/h2-5,11-12H,6-7,10H2,1H3;1H
• InChIKey: FBEZCMODXDNUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydrazinylphenyl)-N-methylethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-(4-hydrazinylphenyl)-N-methylethanesulfonamide hydrochloride
• Synonyms: 2-(4-Hydrazinylphenyl)-N-methylethanesulfonamide hydrochloride; 4-Hydrazino-N-methylbenzeneethanesulfonamide Hydrochloride; p-[β-(Methylsulfonamido)ethyl]phenylhydrazine Hydrochloride; 4-Hydrazinyl-N-methylbenzeneethanesulfonamide Hydrochloride

Database IDs

• CAS Number: 42381-27-1
• MDL Number: MFCD08458723
• PubChem SID: 164225948
• PubChem CID: 20068936

CALCULATED PROPERTIES

• Acid pKa: 11.641342
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.019138996
• LogD (pH = 7.4): 0.24164699
• Log P: 0.2453927
• Molar Refractivity: 62.1617 cm^3
• Polarizability: 23.742893 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - H714540

An intermediate in the preparation of antimigraine drug Naratriptan (N378730).