N-[1-(pyridin-4-yl)propan-2-yl]-4-sulfamoylbenzamide

• ChemBase ID: 774657
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(Cc2ccncc2)C)cc1)N
• Canonical SMILES: CC(Cc1ccncc1)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H17N3O3S/c1-11(10-12-6-8-17-9-7-12)18-15(19)13-2-4-14(5-3-13)22(16,20)21/h2-9,11H,10H2,1H3,(H,18,19)(H2,16,20,21)
• InChIKey: VNLUYTJQVWKMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-4-yl)propan-2-yl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[1-(pyridin-4-yl)propan-2-yl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-(1-methyl-2-pyridin-4-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74941075
• LogD (pH = 7.4): 0.8628124
• Log P: 0.86562985
• Molar Refractivity: 83.8205 cm^3
• Polarizability: 32.6777 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -1.84
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 5