3-[(oxolan-3-yl)sulfamoyl]-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase ID: 854966
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCCc2ccncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCCc1ccncc1
• InChI: InChI=1S/C18H21N3O4S/c22-18(20-10-6-14-4-8-19-9-5-14)15-2-1-3-17(12-15)26(23,24)21-16-7-11-25-13-16/h1-5,8-9,12,16,21H,6-7,10-11,13H2,(H,20,22)
• InChIKey: KDILJEFIVMDCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxolan-3-yl)sulfamoyl]-N-[2-(pyridin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(oxolan-3-yl)sulfamoyl]-N-[2-(pyridin-4-yl)ethyl]benzamide
• Synonyms: N-(2-pyridin-4-ylethyl)-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866443
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4576456
• LogD (pH = 7.4): 0.570909
• Log P: 0.57395726
• Molar Refractivity: 97.9085 cm^3
• Polarizability: 38.18229 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: 0.31
• LOG S: -2.21
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 6