N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)propane-2-sulfonamide

• ChemBase ID: 855480
• Molecular Formular: C17H27FN2O2S
• Molecular Mass: 342.4718832
• Monoisotopic Mass: 342.17772733
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(c(c(cc2)C)F)C)CC1)C(C)C
• Canonical SMILES: Cc1ccc(c(c1F)C)CN1CCC(C1)CNS(=O)(=O)C(C)C
• InChI: InChI=1S/C17H27FN2O2S/c1-12(2)23(21,22)19-9-15-7-8-20(10-15)11-16-6-5-13(3)17(18)14(16)4/h5-6,12,15,19H,7-11H2,1-4H3
• InChIKey: PDIXTNFWHWNIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)propane-2-sulfonamide
• IUPAC Traditional name: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)propane-2-sulfonamide
• Synonyms: N-{[1-(3-fluoro-2,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}propane-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.428219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24540794
• LogD (pH = 7.4): 2.012812
• Log P: 2.7446008
• Molar Refractivity: 92.8593 cm^3
• Polarizability: 36.207943 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -3.05
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5