(2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-amine hydrochloride

• ChemBase ID: 79924
• Molecular Formular: C16H18ClNO2S
• Molecular Mass: 323.83762
• Monoisotopic Mass: 323.0746775
• SMILES: N[C@@H](Cc1ccccc1)/C=C/S(=O)(=O)c1ccccc1.Cl
• Canonical SMILES: N[C@@H](Cc1ccccc1)/C=C/S(=O)(=O)c1ccccc1.Cl
• InChI: InChI=1S/C16H17NO2S.ClH/c17-15(13-14-7-3-1-4-8-14)11-12-20(18,19)16-9-5-2-6-10-16;/h1-12,15H,13,17H2;1H/t15-;/m1./s1
• InChIKey: KNAGGDQMEXGKKF-XFULWGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-amine hydrochloride
• IUPAC Traditional name: (2S)-4-(benzenesulfonyl)-1-phenylbut-3-en-2-amine hydrochloride
• Synonyms: (E)-(3S)-3-Amino-4-phenyl-1-(phenylsulphonyl)but-1-ene hydrochloride

Database IDs

• MDL Number: MFCD09998739
• PubChem SID: 162044687
• PubChem CID: 44118850

CALCULATED PROPERTIES

• Acid pKa: 19.288006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16092516
• LogD (pH = 7.4): 1.368552
• Log P: 2.6177857
• Molar Refractivity: 81.7417 cm^3
• Polarizability: 32.642742 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant