{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 523341
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: S(=O)(=O)(n1c(CN(C(c2ncccc2)C)C)ccc1)c1ccccc1
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cccn1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c1-16(19-12-6-7-13-20-19)21(2)15-17-9-8-14-22(17)25(23,24)18-10-4-3-5-11-18/h3-14,16H,15H2,1-2H3
• InChIKey: ZESJOZKZYCYYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC Traditional name: {[1-(benzenesulfonyl)pyrrol-2-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• Synonyms: N-methyl-N-{[1-(phenylsulfonyl)-1H-pyrrol-2-yl]methyl}-1-pyridin-2-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6953213
• LogD (pH = 7.4): 2.9953833
• Log P: 3.0009387
• Molar Refractivity: 98.6847 cm^3
• Polarizability: 39.333202 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -1.84
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5