3-[methyl(pyrazin-2-ylmethyl)sulfamoyl]-N-phenylbenzamide

• ChemBase ID: 423855
• Molecular Formular: C19H18N4O3S
• Molecular Mass: 382.43622
• Monoisotopic Mass: 382.10996146
• SMILES: S(=O)(=O)(N(Cc1nccnc1)C)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1cnccn1)C)Nc1ccccc1
• InChI: InChI=1S/C19H18N4O3S/c1-23(14-17-13-20-10-11-21-17)27(25,26)18-9-5-6-15(12-18)19(24)22-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,24)
• InChIKey: PTJLIXWLTGZREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(pyrazin-2-ylmethyl)sulfamoyl]-N-phenylbenzamide
• IUPAC Traditional name: 3-[methyl(pyrazin-2-ylmethyl)sulfamoyl]-N-phenylbenzamide
• Synonyms: 3-{[methyl(pyrazin-2-ylmethyl)amino]sulfonyl}-N-phenylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.785448
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4891108
• LogD (pH = 7.4): 1.4891119
• Log P: 1.4891137
• Molar Refractivity: 103.3194 cm^3
• Polarizability: 39.702534 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -3.3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5