4-[(oxolan-3-yl)sulfamoyl]-N-[2-(1H-pyrrol-1-yl)ethyl]benzamide

• ChemBase ID: 865361
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(NC1CCOC1)c1ccc(C(=O)NCCn2cccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1COCC1)NCCn1cccc1
• InChI: InChI=1S/C17H21N3O4S/c21-17(18-8-11-20-9-1-2-10-20)14-3-5-16(6-4-14)25(22,23)19-15-7-12-24-13-15/h1-6,9-10,15,19H,7-8,11-13H2,(H,18,21)
• InChIKey: AXBIWWPNRVSMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(oxolan-3-yl)sulfamoyl]-N-[2-(1H-pyrrol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 4-[(oxolan-3-yl)sulfamoyl]-N-[2-(pyrrol-1-yl)ethyl]benzamide
• Synonyms: N-[2-(1H-pyrrol-1-yl)ethyl]-4-[(tetrahydro-3-furanylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88376033
• LogD (pH = 7.4): 0.8825075
• Log P: 0.8837764
• Molar Refractivity: 94.4423 cm^3
• Polarizability: 36.797504 Å^3
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.69
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6