N-(butan-2-yl)-3-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 529306
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(CC)C)ccc1)NCCc1oc(cc1)C
• Canonical SMILES: CCC(NC(=O)c1cccc(c1)S(=O)(=O)NCCc1ccc(o1)C)C
• InChI: InChI=1S/C18H24N2O4S/c1-4-13(2)20-18(21)15-6-5-7-17(12-15)25(22,23)19-11-10-16-9-8-14(3)24-16/h5-9,12-13,19H,4,10-11H2,1-3H3,(H,20,21)
• InChIKey: BFSKRPSMOFUUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-3-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: 3-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}-N-(sec-butyl)benzamide
• Synonyms: N-(sec-butyl)-3-({[2-(5-methyl-2-furyl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2173991
• LogD (pH = 7.4): 2.2161515
• Log P: 2.217415
• Molar Refractivity: 97.7977 cm^3
• Polarizability: 37.735313 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.24
• LOG S: -4.62
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 7