N-{3-[(5-methylpyridin-2-yl)amino]propyl}-4-sulfamoylbenzamide

• ChemBase ID: 404521
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCCNc2ncc(cc2)C)cc1)N
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H20N4O3S/c1-12-3-8-15(20-11-12)18-9-2-10-19-16(21)13-4-6-14(7-5-13)24(17,22)23/h3-8,11H,2,9-10H2,1H3,(H,18,20)(H,19,21)(H2,17,22,23)
• InChIKey: UGINOEMVGNBOAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-4-sulfamoylbenzamide
• IUPAC Traditional name: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951583
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.34102917
• LogD (pH = 7.4): 0.73016596
• Log P: 0.87825817
• Molar Refractivity: 94.537 cm^3
• Polarizability: 35.59383 Å^3
• Polar Surface Area: 114.18 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: 1.12
• LOG S: -2.7
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 7