N-(4-{2-[(propan-2-yl)amino]acetyl}phenyl)methanesulfonamide hydrochloride

• ChemBase ID: 176112
• Molecular Formular: C12H19ClN2O3S
• Molecular Mass: 306.80886
• Monoisotopic Mass: 306.08049116
• SMILES: c1c(ccc(c1)C(=O)CNC(C)C)NS(=O)(=O)C.Cl
• Canonical SMILES: CC(NCC(=O)c1ccc(cc1)NS(=O)(=O)C)C.Cl
• InChI: InChI=1S/C12H18N2O3S.ClH/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17;/h4-7,9,13-14H,8H2,1-3H3;1H
• InChIKey: PGJCHLFPMKTGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{2-[(propan-2-yl)amino]acetyl}phenyl)methanesulfonamide hydrochloride
• IUPAC Traditional name: N-{4-[2-(isopropylamino)acetyl]phenyl}methanesulfonamide hydrochloride
• Synonyms: 4'-[(Isopropylamino)acetyl]methanesulfonanilide Hydrochloride; N-[4-[[(1-Methylethyl)amino]acetyl]phenyl]methanesulfonamide Hydrochloride; Oxo Sotalol Hydrochloride

Database IDs

• CAS Number: 5576-49-8
• PubChem SID: 164232022
• PubChem CID: 45357491

CALCULATED PROPERTIES

• Acid pKa: 8.886063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3274748
• LogD (pH = 7.4): -0.6158564
• Log P: -0.24424344
• Molar Refractivity: 70.4457 cm^3
• Polarizability: 28.273315 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O870425

Intermediate in the preparation of Sotalol.

REFERENCES

• Muller, M.C., et al.: Chromatographia, 40, 394 (1995)