(benzylsulfamoyl)({[3-methyl-4-(pyrrolidin-1-yl)phenyl]methyl})amine

• ChemBase ID: 744701
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: S(=O)(=O)(NCc1ccccc1)NCc1cc(c(N2CCCC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1N1CCCC1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c1-16-13-18(9-10-19(16)22-11-5-6-12-22)15-21-25(23,24)20-14-17-7-3-2-4-8-17/h2-4,7-10,13,20-21H,5-6,11-12,14-15H2,1H3
• InChIKey: LMUUXTZPEDWNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)({[3-methyl-4-(pyrrolidin-1-yl)phenyl]methyl})amine
• IUPAC Traditional name: (benzylsulfamoyl)({[3-methyl-4-(pyrrolidin-1-yl)phenyl]methyl})amine
• Synonyms: N-benzyl-N'-(3-methyl-4-pyrrolidin-1-ylbenzyl)sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.934648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7673886
• LogD (pH = 7.4): 2.9296262
• Log P: 2.9322572
• Molar Refractivity: 102.871 cm^3
• Polarizability: 39.97546 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.08
• LOG S: -4.45
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5