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

• ChemBase ID: 230099
• Molecular Formular: C17H21NO4S
• Molecular Mass: 335.41794
• Monoisotopic Mass: 335.11912916
• SMILES: S(=O)(=O)(N(C(C(c1ccccc1)O)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(C(C(c1ccccc1)O)C)C
• InChI: InChI=1S/C17H21NO4S/c1-13(17(19)14-7-5-4-6-8-14)18(2)23(20,21)16-11-9-15(22-3)10-12-16/h4-13,17,19H,1-3H3
• InChIKey: FJJHJFMKTXZDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152447
• PubChem SID: 164286009
• PubChem CID: 3805605

CALCULATED PROPERTIES

• Acid pKa: 13.832511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3796706
• LogD (pH = 7.4): 2.3796704
• Log P: 2.3796706
• Molar Refractivity: 89.4664 cm^3
• Polarizability: 35.697006 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.897

Product Information

• Purity: 95%