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

• ChemBase ID: 230098
• Molecular Formular: C16H18ClNO3S
• Molecular Mass: 339.83702
• Monoisotopic Mass: 339.06959212
• SMILES: S(=O)(=O)(N(C(C(c1ccccc1)O)C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)N(C(C(c1ccccc1)O)C)C
• InChI: InChI=1S/C16H18ClNO3S/c1-12(16(19)13-6-4-3-5-7-13)18(2)22(20,21)15-10-8-14(17)9-11-15/h3-12,16,19H,1-2H3
• InChIKey: AGGMPNXXPWUUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152446
• PubChem SID: 164286008
• PubChem CID: 3864270

CALCULATED PROPERTIES

• Acid pKa: 13.832511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1413865
• LogD (pH = 7.4): 3.1413865
• Log P: 3.1413865
• Molar Refractivity: 87.808 cm^3
• Polarizability: 35.062157 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.441

Product Information

• Purity: 95%