N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-sulfamoylbenzamide

• ChemBase ID: 672551
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(CCCc2n(ccn2)C)C)cc1)N
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)N)CCCc1nccn1C
• InChI: InChI=1S/C15H20N4O3S/c1-18-11-9-17-14(18)4-3-10-19(2)15(20)12-5-7-13(8-6-12)23(16,21)22/h5-9,11H,3-4,10H2,1-2H3,(H2,16,21,22)
• InChIKey: CPXHRHXSSVKOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.945287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.427787
• LogD (pH = 7.4): 0.2661425
• Log P: 0.30578858
• Molar Refractivity: 88.3332 cm^3
• Polarizability: 34.017303 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.83
• LOG S: -2.25
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 6