4-[(2-hydroxyethyl)sulfamoyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase ID: 403160
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2nc(c[nH]2)C)C)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C15H20N4O4S/c1-11-9-16-14(18-11)10-19(2)15(21)12-3-5-13(6-4-12)24(22,23)17-7-8-20/h3-6,9,17,20H,7-8,10H2,1-2H3,(H,16,18)
• InChIKey: XHJCNXXZQGOEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.883728
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4069396
• LogD (pH = 7.4): -0.79908305
• Log P: -0.7786172
• Molar Refractivity: 89.7626 cm^3
• Polarizability: 34.682842 Å^3
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.97
• LOG S: -2.25
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 6