N-(2-amino-2-phenylethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide hydrochloride

• ChemBase ID: 243193
• Molecular Formular: C13H18ClN3O3S
• Molecular Mass: 331.81832
• Monoisotopic Mass: 331.07574013
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCC(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1ccccc1)CNS(=O)(=O)c1c(C)noc1C.Cl
• InChI: InChI=1S/C13H17N3O3S.ClH/c1-9-13(10(2)19-16-9)20(17,18)15-8-12(14)11-6-4-3-5-7-11;/h3-7,12,15H,8,14H2,1-2H3;1H
• InChIKey: FDOGKEHLZHJOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-2-phenylethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide hydrochloride
• IUPAC Traditional name: N-(2-amino-2-phenylethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide hydrochloride
• Synonyms: N-(2-amino-2-phenylethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22578614
• PubChem SID: 164299103
• PubChem CID: 71757193

CALCULATED PROPERTIES

• Acid pKa: 8.257197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2847624
• LogD (pH = 7.4): -0.7739841
• Log P: -0.16127098
• Molar Refractivity: 76.5284 cm^3
• Polarizability: 29.960077 Å^3
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.562

Product Information

• Purity: 95%