4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(2-methoxyethyl)-N-methylbenzamide

• ChemBase ID: 520081
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1ccc(C(=O)N(CCOC)C)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)S(=O)(=O)NCc1[nH]ccn1)C
• InChI: InChI=1S/C15H20N4O4S/c1-19(9-10-23-2)15(20)12-3-5-13(6-4-12)24(21,22)18-11-14-16-7-8-17-14/h3-8,18H,9-11H2,1-2H3,(H,16,17)
• InChIKey: IFYBZZTZTFQHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(2-methoxyethyl)-N-methylbenzamide
• IUPAC Traditional name: 4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(2-methoxyethyl)-N-methylbenzamide
• Synonyms: 4-{[(1H-imidazol-2-ylmethyl)amino]sulfonyl}-N-(2-methoxyethyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.868214
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.88929576
• LogD (pH = 7.4): -0.29208565
• Log P: -0.26686087
• Molar Refractivity: 89.9223 cm^3
• Polarizability: 34.824444 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.8
• LOG S: -2.4
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 7