N-(2-fluoroethyl)-3-{[(1-propyl-1H-imidazol-2-yl)methyl]sulfamoyl}benzamide

• ChemBase ID: 772394
• Molecular Formular: C16H21FN4O3S
• Molecular Mass: 368.4263432
• Monoisotopic Mass: 368.13183977
• SMILES: S(=O)(=O)(NCc1n(ccn1)CCC)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: CCCn1ccnc1CNS(=O)(=O)c1cccc(c1)C(=O)NCCF
• InChI: InChI=1S/C16H21FN4O3S/c1-2-9-21-10-8-18-15(21)12-20-25(23,24)14-5-3-4-13(11-14)16(22)19-7-6-17/h3-5,8,10-11,20H,2,6-7,9,12H2,1H3,(H,19,22)
• InChIKey: ITGGUKLWUQJHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33527565
• LogD (pH = 7.4): 0.8430571
• Log P: 0.8604347
• Molar Refractivity: 92.7516 cm^3
• Polarizability: 35.613605 Å^3
• Polar Surface Area: 93.09 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: 1.21
• LOG S: -2.92
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 8