N-benzyl-4-[(1S)-1-hydroxyethyl]benzene-1-sulfonamide

• ChemBase ID: 280658
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1ccc(cc1)S(=O)(=O)NCc1ccccc1)O
• InChI: InChI=1S/C15H17NO3S/c1-12(17)14-7-9-15(10-8-14)20(18,19)16-11-13-5-3-2-4-6-13/h2-10,12,16-17H,11H2,1H3/t12-/m0/s1
• InChIKey: VJPXNKHPSLAFHQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-[(1S)-1-hydroxyethyl]benzene-1-sulfonamide
• IUPAC Traditional name: N-benzyl-4-[(1S)-1-hydroxyethyl]benzenesulfonamide
• Synonyms: N-benzyl-4-[(1S)-1-hydroxyethyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD09863719
• PubChem SID: 180666189
• PubChem CID: 25324352

CALCULATED PROPERTIES

• Acid pKa: 10.143697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1766422
• LogD (pH = 7.4): 2.1759574
• Log P: 2.176651
• Molar Refractivity: 78.9599 cm^3
• Polarizability: 31.32738 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%