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

• ChemBase ID: 364041
• Molecular Formular: C17H20FN3O3S
• Molecular Mass: 365.4224032
• Monoisotopic Mass: 365.12094074
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCF)ccc1)NCCCc1ccncc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCCCc1ccncc1
• InChI: InChI=1S/C17H20FN3O3S/c18-8-12-20-17(22)15-4-1-5-16(13-15)25(23,24)21-9-2-3-14-6-10-19-11-7-14/h1,4-7,10-11,13,21H,2-3,8-9,12H2,(H,20,22)
• InChIKey: XYVLVRDBNYHEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.884095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2015733
• LogD (pH = 7.4): 1.3152862
• Log P: 1.3182893
• Molar Refractivity: 93.4996 cm^3
• Polarizability: 36.09281 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -1.84
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 8