3-{[2-(1H-imidazol-4-yl)ethyl]sulfamoyl}-N-(3-methylbutan-2-yl)benzamide

• ChemBase ID: 402998
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C(C)C)C)ccc1)NCCc1nc[nH]c1
• Canonical SMILES: CC(C(NC(=O)c1cccc(c1)S(=O)(=O)NCCc1c[nH]cn1)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-12(2)13(3)21-17(22)14-5-4-6-16(9-14)25(23,24)20-8-7-15-10-18-11-19-15/h4-6,9-13,20H,7-8H2,1-3H3,(H,18,19)(H,21,22)
• InChIKey: LLSWFFYMDUFBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1H-imidazol-4-yl)ethyl]sulfamoyl}-N-(3-methylbutan-2-yl)benzamide
• IUPAC Traditional name: 3-{[2-(1H-imidazol-4-yl)ethyl]sulfamoyl}-N-(3-methylbutan-2-yl)benzamide
• Synonyms: N-(1,2-dimethylpropyl)-3-({[2-(1H-imidazol-4-yl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882708
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.673795
• LogD (pH = 7.4): 1.4094172
• Log P: 1.4626349
• Molar Refractivity: 96.9953 cm^3
• Polarizability: 37.761448 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.59
• LOG S: -3.21
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 7