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

• ChemBase ID: 230081
• Molecular Formular: C17H21NO3S
• Molecular Mass: 319.41854
• Monoisotopic Mass: 319.12421454
• SMILES: S(=O)(=O)(N(C(C(c1ccccc1)O)C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(C(C(c1ccccc1)O)C)C
• InChI: InChI=1S/C17H21NO3S/c1-13-9-11-16(12-10-13)22(20,21)18(3)14(2)17(19)15-7-5-4-6-8-15/h4-12,14,17,19H,1-3H3
• InChIKey: BCQWVSGYTQLPNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152445
• PubChem SID: 164285991
• PubChem CID: 3456923

CALCULATED PROPERTIES

• Acid pKa: 13.832511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0507634
• LogD (pH = 7.4): 3.0507631
• Log P: 3.0507634
• Molar Refractivity: 88.0444 cm^3
• Polarizability: 34.93657 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.227

Product Information

• Purity: 95%