4-(5-methylfuran-2-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]benzamide

• ChemBase ID: 630461
• Molecular Formular: C16H20N2O4S
• Molecular Mass: 336.406
• Monoisotopic Mass: 336.11437813
• SMILES: S(=O)(=O)(N(CCNC(=O)c1ccc(c2oc(cc2)C)cc1)C)C
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H20N2O4S/c1-12-4-9-15(22-12)13-5-7-14(8-6-13)16(19)17-10-11-18(2)23(3,20)21/h4-9H,10-11H2,1-3H3,(H,17,19)
• InChIKey: VAVQEDLCQDLELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylfuran-2-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]benzamide
• IUPAC Traditional name: 4-(5-methylfuran-2-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]benzamide
• Synonyms: 4-(5-methyl-2-furyl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -3.86

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.603665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.695173
• LogD (pH = 7.4): 0.69517314
• Log P: 0.6951732
• Molar Refractivity: 88.6012 cm^3
• Polarizability: 35.42448 Å^3
• Polar Surface Area: 79.62 Å^2