2-({[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}(methyl)amino)-N,N-dimethylpropanamide

• ChemBase ID: 647508
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(n1c(CN(C(C(=O)N(C)C)C)C)ccc1)c1ccccc1
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1cccn1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H23N3O3S/c1-14(17(21)18(2)3)19(4)13-15-9-8-12-20(15)24(22,23)16-10-6-5-7-11-16/h5-12,14H,13H2,1-4H3
• InChIKey: DAXLKTRGPMMECF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• IUPAC Traditional name: 2-({[1-(benzenesulfonyl)pyrrol-2-yl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• Synonyms: N~1~,N~1~,N~2~-trimethyl-N~2~-{[1-(phenylsulfonyl)-1H-pyrrol-2-yl]methyl}alaninamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.73
• LOG S: -3.23
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.2016578
• LogD (pH = 7.4): 1.5248951
• Log P: 1.5310589
• Molar Refractivity: 94.4514 cm^3
• Polarizability: 37.37959 Å^3
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0