N-(2-amino-2-phenylethyl)-2,4-dimethylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 282345
• Molecular Formular: C16H21ClN2O2S
• Molecular Mass: 340.86814
• Monoisotopic Mass: 340.1012266
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)NCC(c1ccccc1)N.Cl
• Canonical SMILES: Cc1ccc(c(c1)C)S(=O)(=O)NCC(c1ccccc1)N.Cl
• InChI: InChI=1S/C16H20N2O2S.ClH/c1-12-8-9-16(13(2)10-12)21(19,20)18-11-15(17)14-6-4-3-5-7-14;/h3-10,15,18H,11,17H2,1-2H3;1H
• InChIKey: BHLQXMUVFPDKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-2-phenylethyl)-2,4-dimethylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(2-amino-2-phenylethyl)-2,4-dimethylbenzenesulfonamide hydrochloride
• Synonyms: N-(2-amino-2-phenylethyl)-2,4-dimethylbenzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD20441627
• PubChem SID: 180667876
• PubChem CID: 54595432

CALCULATED PROPERTIES

• Acid pKa: 10.611121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.007293615
• LogD (pH = 7.4): 1.4991057
• Log P: 2.712026
• Molar Refractivity: 85.4276 cm^3
• Polarizability: 33.92993 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.905

Product Information

• Purity: 95%