N-(1H-imidazol-2-ylmethyl)-4-[(1-methoxypropan-2-yl)sulfamoyl]benzamide

• ChemBase ID: 478031
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: S(=O)(=O)(NC(COC)C)c1ccc(C(=O)NCc2ncc[nH]2)cc1
• Canonical SMILES: COCC(NS(=O)(=O)c1ccc(cc1)C(=O)NCc1[nH]ccn1)C
• InChI: InChI=1S/C15H20N4O4S/c1-11(10-23-2)19-24(21,22)13-5-3-12(4-6-13)15(20)18-9-14-16-7-8-17-14/h3-8,11,19H,9-10H2,1-2H3,(H,16,17)(H,18,20)
• InChIKey: NBCQPQDYYSQZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-4-[(1-methoxypropan-2-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-4-[(1-methoxypropan-2-yl)sulfamoyl]benzamide
• Synonyms: N-(1H-imidazol-2-ylmethyl)-4-{[(2-methoxy-1-methylethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.879477
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.70727307
• LogD (pH = 7.4): -0.100256346
• Log P: -0.07396193
• Molar Refractivity: 89.4444 cm^3
• Polarizability: 34.824665 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.02
• LOG S: -3.06
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 7