N-[(2R)-2-(4-{4-[(2R)-1-methanesulfonamidopropan-2-yl]phenyl}phenyl)propyl]methanesulfonamide

• ChemBase ID: 5102
• Molecular Formular: C20H28N2O4S2
• Molecular Mass: 424.57732
• Monoisotopic Mass: 424.14904939
• SMILES: N(S(=O)(=O)C)C[C@@H](c1ccc(cc1)c1ccc(cc1)[C@@H](C)CNS(=O)(=O)C)C
• Canonical SMILES: C[C@H](c1ccc(cc1)c1ccc(cc1)[C@H](CNS(=O)(=O)C)C)CNS(=O)(=O)C
• InChI: InChI=1S/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3/t15-,16-/m0/s1
• InChIKey: ZESUARCHWPARIF-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-2-(4-{4-[(2R)-1-methanesulfonamidopropan-2-yl]phenyl}phenyl)propyl]methanesulfonamide
• IUPAC Traditional name: N-[(2R)-2-(4-{4-[(2R)-1-methanesulfonamidopropan-2-yl]phenyl}phenyl)propyl]methanesulfonamide
• Synonyms: N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide

Database IDs

• PubChem SID: 160968532; 99443926
• PubChem CID: 22489160

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.945786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8070456
• LogD (pH = 7.4): 1.8069375
• Log P: 1.8070469
• Molar Refractivity: 112.6838 cm^3
• Polarizability: 46.612602 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.46
• LOG S: -5.31
• Solubility (Water): 2.10e-03 g/l

DETAILS

DrugBank - DB07455

Drug information: experimental