N-(2-fluoroethyl)-3-{[3-(1H-1,2,4-triazol-1-yl)propyl]sulfamoyl}benzamide

• ChemBase ID: 498576
• Molecular Formular: C14H18FN5O3S
• Molecular Mass: 355.3878232
• Monoisotopic Mass: 355.11143868
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCF)ccc1)NCCCn1ncnc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCCCn1cncn1
• InChI: InChI=1S/C14H18FN5O3S/c15-5-7-17-14(21)12-3-1-4-13(9-12)24(22,23)19-6-2-8-20-11-16-10-18-20/h1,3-4,9-11,19H,2,5-8H2,(H,17,21)
• InChIKey: DBHOTCDUDVBZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoroethyl)-3-{[3-(1H-1,2,4-triazol-1-yl)propyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(2-fluoroethyl)-3-{[3-(1,2,4-triazol-1-yl)propyl]sulfamoyl}benzamide
• Synonyms: N-(2-fluoroethyl)-3-({[3-(1H-1,2,4-triazol-1-yl)propyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.883938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31898117
• LogD (pH = 7.4): -0.31998357
• Log P: -0.3187202
• Molar Refractivity: 98.7198 cm^3
• Polarizability: 33.038273 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.2
• LOG S: -2.93
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 8