N-(oxolan-3-yl)-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 855504
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCOC2)ccc1)NCCc1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccccn1)NC1COCC1
• InChI: InChI=1S/C18H21N3O4S/c22-18(21-16-8-11-25-13-16)14-4-3-6-17(12-14)26(23,24)20-10-7-15-5-1-2-9-19-15/h1-6,9,12,16,20H,7-8,10-11,13H2,(H,21,22)
• InChIKey: HPHAVGLDGGSPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-3-yl)-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(oxolan-3-yl)-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide
• Synonyms: 3-{[(2-pyridin-2-ylethyl)amino]sulfonyl}-N-(tetrahydrofuran-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5598521
• LogD (pH = 7.4): 0.60193294
• Log P: 0.6037807
• Molar Refractivity: 97.3307 cm^3
• Polarizability: 38.18292 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -1.06
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 6