[(2R)-1-[(4-{3-[(benzenesulfonyl)methyl]-5-methylphenoxymethyl}phenyl)methyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 313238
• Molecular Formular: C27H31NO4S
• Molecular Mass: 465.60434
• Monoisotopic Mass: 465.19737948
• SMILES: c1cccc(c1)S(=O)(=O)Cc1cc(cc(c1)C)OCc1ccc(cc1)CN1[C@H](CCC1)CO
• Canonical SMILES: OC[C@H]1CCCN1Cc1ccc(cc1)COc1cc(C)cc(c1)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1
• InChIKey: NPUXORBZRBIOMQ-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-[(4-{3-[(benzenesulfonyl)methyl]-5-methylphenoxymethyl}phenyl)methyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2R)-1-[(4-{3-[(benzenesulfonyl)methyl]-5-methylphenoxymethyl}phenyl)methyl]pyrrolidin-2-yl]methanol
• Synonyms: PF-543

Database IDs

• CAS Number: 1415562-82-1

CALCULATED PROPERTIES

• Acid pKa: 15.111612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2102757
• LogD (pH = 7.4): 2.7170272
• Log P: 4.4872994
• Molar Refractivity: 132.7544 cm^3
• Polarizability: 52.2334 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: S1P Receptor

Product Information

• Salt Data: Free Base