(3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-amine hydrochloride

• ChemBase ID: 83549
• Molecular Formular: C17H20ClNO2S
• Molecular Mass: 337.8642
• Monoisotopic Mass: 337.09032757
• SMILES: S(=O)(=O)(c1ccccc1)/C=C/[C@@H](N)CCc1ccccc1.Cl
• Canonical SMILES: N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1.Cl
• InChI: InChI=1S/C17H19NO2S.ClH/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17;/h1-10,13-14,16H,11-12,18H2;1H/t16-;/m0./s1
• InChIKey: SRGXYAGPHWUYGO-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-amine hydrochloride
• IUPAC Traditional name: (3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-amine hydrochloride
• Synonyms: (1E,3S)-5-Phenyl-1-(phenylsulphonyl)pent-1-en-3-amine hydrochloride; (1E,3S)-3-Amino-5-phenyl-1-(phenylsulphonyl)pent-1-ene hydrochloride

Database IDs

• MDL Number: MFCD08457833
• PubChem SID: 162070666
• PubChem CID: 17040187

CALCULATED PROPERTIES

• Acid pKa: 19.338217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18726741
• LogD (pH = 7.4): 1.5706213
• Log P: 3.0623543
• Molar Refractivity: 86.3427 cm^3
• Polarizability: 34.488716 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant