N-(2-ethoxyethyl)-3-{[(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}benzamide

• ChemBase ID: 550484
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(NCc1n(ccn1)C)c1cc(C(=O)NCCOCC)ccc1
• Canonical SMILES: CCOCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1nccn1C
• InChI: InChI=1S/C16H22N4O4S/c1-3-24-10-8-18-16(21)13-5-4-6-14(11-13)25(22,23)19-12-15-17-7-9-20(15)2/h4-7,9,11,19H,3,8,10,12H2,1-2H3,(H,18,21)
• InChIKey: JFHDHGZGAWIXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyethyl)-3-{[(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(2-ethoxyethyl)-3-{[(1-methylimidazol-2-yl)methyl]sulfamoyl}benzamide
• Synonyms: N-(2-ethoxyethyl)-3-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4507625
• LogD (pH = 7.4): 0.07151474
• Log P: 0.08994707
• Molar Refractivity: 94.6709 cm^3
• Polarizability: 36.57612 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.35
• LOG S: -3.48
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8