N-{[(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl]methyl}-N-(2-methylpropyl)benzenesulfonamide

• ChemBase ID: 5149
• Molecular Formular: C23H32N2O3S
• Molecular Mass: 416.57678
• Monoisotopic Mass: 416.21336389
• SMILES: C1[C@@H]([C@H](CN1)COCc1ccccc1)CN(CC(C)C)S(=O)(=O)c1ccccc1
• Canonical SMILES: CC(CN(S(=O)(=O)c1ccccc1)C[C@H]1CNC[C@@H]1COCc1ccccc1)C
• InChI: InChI=1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/t21-,22-/m1/s1
• InChIKey: DGURGFSAQIBQCO-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl]methyl}-N-(2-methylpropyl)benzenesulfonamide
• IUPAC Traditional name: N-{[(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl]methyl}-N-(2-methylpropyl)benzenesulfonamide
• Synonyms: N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide

Database IDs

• PubChem SID: 99443976; 160968579
• PubChem CID: 25113136

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06977873
• LogD (pH = 7.4): 0.20745228
• Log P: 3.3097293
• Molar Refractivity: 117.6934 cm^3
• Polarizability: 46.93756 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.81
• LOG S: -5.41
• Solubility (Water): 1.61e-03 g/l

DETAILS

DrugBank - DB07505

Drug information: experimental