N-(pyrimidin-4-ylmethyl)-4-sulfamoylbenzamide

• ChemBase ID: 523703
• Molecular Formular: C12H12N4O3S
• Molecular Mass: 292.31368
• Monoisotopic Mass: 292.06301126
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2ncncc2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccncn1
• InChI: InChI=1S/C12H12N4O3S/c13-20(18,19)11-3-1-9(2-4-11)12(17)15-7-10-5-6-14-8-16-10/h1-6,8H,7H2,(H,15,17)(H2,13,18,19)
• InChIKey: IMXGDSUQFZPSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyrimidin-4-ylmethyl)-4-sulfamoylbenzamide
• IUPAC Traditional name: N-(pyrimidin-4-ylmethyl)-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-(pyrimidin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949071
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46400917
• LogD (pH = 7.4): -0.46505773
• Log P: -0.46397242
• Molar Refractivity: 72.9457 cm^3
• Polarizability: 28.160612 Å^3
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.99
• LOG S: -1.8
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 4