N-(3-methylbutan-2-yl)-3-{[2-(pyridin-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 691370
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C(C)C)C)ccc1)NCCc1ccncc1
• Canonical SMILES: CC(C(NC(=O)c1cccc(c1)S(=O)(=O)NCCc1ccncc1)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-14(2)15(3)22-19(23)17-5-4-6-18(13-17)26(24,25)21-12-9-16-7-10-20-11-8-16/h4-8,10-11,13-15,21H,9,12H2,1-3H3,(H,22,23)
• InChIKey: OHDMICWIGPJDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutan-2-yl)-3-{[2-(pyridin-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(3-methylbutan-2-yl)-3-{[2-(pyridin-4-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N-(1,2-dimethylpropyl)-3-{[(2-pyridin-4-ylethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2173069
• LogD (pH = 7.4): 2.3306098
• Log P: 2.333609
• Molar Refractivity: 102.4614 cm^3
• Polarizability: 40.02334 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -2.75
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 7