4-[(1R)-1-aminoethyl]-N-benzylbenzene-1-sulfonamide

• ChemBase ID: 280660
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)[C@H](N)C
• Canonical SMILES: C[C@H](c1ccc(cc1)S(=O)(=O)NCc1ccccc1)N
• InChI: InChI=1S/C15H18N2O2S/c1-12(16)14-7-9-15(10-8-14)20(18,19)17-11-13-5-3-2-4-6-13/h2-10,12,17H,11,16H2,1H3/t12-/m1/s1
• InChIKey: GXTGOHDJEITASG-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R)-1-aminoethyl]-N-benzylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-[(1R)-1-aminoethyl]-N-benzylbenzenesulfonamide
• Synonyms: 4-[(1R)-1-aminoethyl]-N-benzylbenzenesulfonamide

Database IDs

• MDL Number: MFCD09863721
• PubChem SID: 180666191
• PubChem CID: 25324356

CALCULATED PROPERTIES

• Acid pKa: 10.244746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.91911864
• LogD (pH = 7.4): 0.011531574
• Log P: 1.7580638
• Molar Refractivity: 80.6174 cm^3
• Polarizability: 32.235893 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.95

Product Information

• Purity: 95%