3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-phenylbenzamide

• ChemBase ID: 323527
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: S(=O)(=O)(N(Cc1ncc[nH]1)C)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1[nH]ccn1)C)Nc1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c1-22(13-17-19-10-11-20-17)26(24,25)16-9-5-6-14(12-16)18(23)21-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,19,20)(H,21,23)
• InChIKey: CIMZGIHXFICREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-phenylbenzamide
• IUPAC Traditional name: 3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-phenylbenzamide
• Synonyms: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]sulfonyl}-N-phenylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.37296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1783592
• LogD (pH = 7.4): 1.7740682
• Log P: 1.7976831
• Molar Refractivity: 100.4372 cm^3
• Polarizability: 38.31461 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.63
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5