(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-amine

• ChemBase ID: 2582
• Molecular Formular: C17H21NO2S
• Molecular Mass: 303.41914
• Monoisotopic Mass: 303.12929992
• SMILES: C(C[C@@H](N)CCc1ccccc1)S(=O)(=O)c1ccccc1
• Canonical SMILES: N[C@H](CCS(=O)(=O)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C17H21NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,16H,11-14,18H2/t16-/m0/s1
• InChIKey: WQRZZKAHRWPIFX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(benzenesulfonyl)-5-phenylpentan-3-amine
• IUPAC Traditional name: (3S)-1-(benzenesulfonyl)-5-phenylpentan-3-amine
• Synonyms: 3-Amino-5-Phenylpentane

Database IDs

• PubChem SID: 160966031; 46507600
• PubChem CID: 46936513

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.726131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23812477
• LogD (pH = 7.4): 0.7286796
• Log P: 2.7461896
• Molar Refractivity: 86.4326 cm^3
• Polarizability: 34.725777 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.26
• LOG S: -5.0
• Solubility (Water): 3.02e-03 g/l

DETAILS

DrugBank - DB02869

Drug information: experimental