5-{[(benzylsulfamoyl)amino]methyl}-N-methylfuran-2-carboxamide

• ChemBase ID: 501375
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: S(=O)(=O)(NCc1oc(C(=O)NC)cc1)NCc1ccccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H17N3O4S/c1-15-14(18)13-8-7-12(21-13)10-17-22(19,20)16-9-11-5-3-2-4-6-11/h2-8,16-17H,9-10H2,1H3,(H,15,18)
• InChIKey: OCVDTZYHYXHJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(benzylsulfamoyl)amino]methyl}-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-{[(benzylsulfamoyl)amino]methyl}-N-methylfuran-2-carboxamide
• Synonyms: 5-({[(benzylamino)sulfonyl]amino}methyl)-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.0404825
• LogD (pH = 7.4): -0.04368899
• Log P: -0.040441424
• Molar Refractivity: 82.1037 cm^3
• Polarizability: 32.0493 Å^3
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.471605
• H Acceptors: 4
• H Donor: 3

供应商提供(Chembridge)

• Log P: 0.32
• LOG S: -3.14
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3