N-[2-(dimethylamino)ethyl]-4-[(furan-3-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 445182
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(NCc1cocc1)c1ccc(C(=O)NCCN(C)C)cc1
• Canonical SMILES: CN(CCNC(=O)c1ccc(cc1)S(=O)(=O)NCc1ccoc1)C
• InChI: InChI=1S/C16H21N3O4S/c1-19(2)9-8-17-16(20)14-3-5-15(6-4-14)24(21,22)18-11-13-7-10-23-12-13/h3-7,10,12,18H,8-9,11H2,1-2H3,(H,17,20)
• InChIKey: FLADLZLEJOSHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-4-[(furan-3-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-4-[(furan-3-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-[2-(dimethylamino)ethyl]-4-{[(3-furylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.902106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1265352
• LogD (pH = 7.4): -0.3790095
• Log P: 0.5932114
• Molar Refractivity: 92.2328 cm^3
• Polarizability: 35.669327 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -2.68
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 7