N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-sulfamoylbenzamide

• ChemBase ID: 751908
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCNc2ncccc2C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCNc1ncccc1C
• InChI: InChI=1S/C15H18N4O3S/c1-11-3-2-8-17-14(11)18-9-10-19-15(20)12-4-6-13(7-5-12)23(16,21)22/h2-8H,9-10H2,1H3,(H,17,18)(H,19,20)(H2,16,21,22)
• InChIKey: QSNSKBCUAJOELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-sulfamoylbenzamide
• IUPAC Traditional name: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951318
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.43456337
• LogD (pH = 7.4): 0.64674693
• Log P: 0.81829846
• Molar Refractivity: 89.6716 cm^3
• Polarizability: 33.761395 Å^3
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.79
• LOG S: -2.31
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 6