2-(2,4-dimethylbenzenesulfonamido)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase ID: 654295
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)NCC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CNS(=O)(=O)c1ccc(cc1C)C)NCCNc1cccnc1
• InChI: InChI=1S/C17H22N4O3S/c1-13-5-6-16(14(2)10-13)25(23,24)21-12-17(22)20-9-8-19-15-4-3-7-18-11-15/h3-7,10-11,19,21H,8-9,12H2,1-2H3,(H,20,22)
• InChIKey: QTZRYNNBWLXKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethylbenzenesulfonamido)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC Traditional name: 2-(2,4-dimethylbenzenesulfonamido)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• Synonyms: 2-{[(2,4-dimethylphenyl)sulfonyl]amino}-N-[2-(pyridin-3-ylamino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.583014
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.50484776
• LogD (pH = 7.4): 0.775704
• Log P: 0.78133875
• Molar Refractivity: 98.1244 cm^3
• Polarizability: 37.56823 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.44
• LOG S: -3.93
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 7