N-(2-fluoroethyl)-3-{[1-(pyridin-4-yl)propan-2-yl]sulfamoyl}benzamide

• ChemBase ID: 553504
• Molecular Formular: C17H20FN3O3S
• Molecular Mass: 365.4224032
• Monoisotopic Mass: 365.12094074
• SMILES: S(=O)(=O)(NC(Cc1ccncc1)C)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NC(Cc1ccncc1)C
• InChI: InChI=1S/C17H20FN3O3S/c1-13(11-14-5-8-19-9-6-14)21-25(23,24)16-4-2-3-15(12-16)17(22)20-10-7-18/h2-6,8-9,12-13,21H,7,10-11H2,1H3,(H,20,22)
• InChIKey: AJHGYCSYHRAOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoroethyl)-3-{[1-(pyridin-4-yl)propan-2-yl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(2-fluoroethyl)-3-{[1-(pyridin-4-yl)propan-2-yl]sulfamoyl}benzamide
• Synonyms: N-(2-fluoroethyl)-3-{[(1-methyl-2-pyridin-4-ylethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.873666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1740828
• LogD (pH = 7.4): 1.2872708
• Log P: 1.2902957
• Molar Refractivity: 93.3174 cm^3
• Polarizability: 36.092583 Å^3
• Polar Surface Area: 88.16 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: 1.4
• LOG S: -1.76
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 7