2-fluoro-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-sulfamoylbenzamide

• ChemBase ID: 577692
• Molecular Formular: C13H15FN4O3S2
• Molecular Mass: 358.4116032
• Monoisotopic Mass: 358.05696058
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCSc2n(ccn2)C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCSc1nccn1C
• InChI: InChI=1S/C13H15FN4O3S2/c1-18-6-4-17-13(18)22-7-5-16-12(19)10-8-9(23(15,20)21)2-3-11(10)14/h2-4,6,8H,5,7H2,1H3,(H,16,19)(H2,15,20,21)
• InChIKey: IYTWYOAEYOGMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5516205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5783291
• LogD (pH = 7.4): 0.7504137
• Log P: 0.7560035
• Molar Refractivity: 86.7833 cm^3
• Polarizability: 33.18999 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.41
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 6