1-hydroxy-N-methyl-S-(4-nitrophenyl)-1-phenylpropane-2-sulfonamido

• ChemBase ID: 230000
• Molecular Formular: C16H18N2O5S
• Molecular Mass: 350.38952
• Monoisotopic Mass: 350.09364269
• SMILES: S(=O)(=O)(N(C(C(c1ccccc1)O)C)C)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C)C(c1ccccc1)O
• InChI: InChI=1S/C16H18N2O5S/c1-12(16(19)13-6-4-3-5-7-13)17(2)24(22,23)15-10-8-14(9-11-15)18(20)21/h3-12,16,19H,1-2H3
• InChIKey: XSMOERJRFABHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-N-methyl-S-(4-nitrophenyl)-1-phenylpropane-2-sulfonamido
• IUPAC Traditional name: 1-hydroxy-N-methyl-S-(4-nitrophenyl)-1-phenylpropane-2-sulfonamido
• Synonyms: N-(2-Hydroxy-1-methyl-2-phenyl-ethyl)-N-methyl-4-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03150452
• PubChem SID: 164285910
• PubChem CID: 3845436

CALCULATED PROPERTIES

• Acid pKa: 13.832511
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4773262
• LogD (pH = 7.4): 2.477326
• Log P: 2.4773262
• Molar Refractivity: 90.3279 cm^3
• Polarizability: 35.08668 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.471

Product Information

• Purity: 95%