2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase ID: 531699
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)Cc2cc3nc([nH]c3cc2)C)cc1)N
• Canonical SMILES: O=C(Cc1ccc2c(c1)nc([nH]2)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H18N4O3S/c1-11-20-15-7-4-13(8-16(15)21-11)9-17(22)19-10-12-2-5-14(6-3-12)25(18,23)24/h2-8H,9-10H2,1H3,(H,19,22)(H,20,21)(H2,18,23,24)
• InChIKey: NKRATJMQGPZBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2-(2-methyl-1H-benzimidazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.215796
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.011044855
• LogD (pH = 7.4): 0.73668796
• Log P: 0.76755434
• Molar Refractivity: 94.2062 cm^3
• Polarizability: 37.998283 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.18
• LOG S: -2.97
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 5