2-fluoro-N-(1H-indol-5-ylmethyl)-5-sulfamoylbenzamide

• ChemBase ID: 697078
• Molecular Formular: C16H14FN3O3S
• Molecular Mass: 347.3640632
• Monoisotopic Mass: 347.07399054
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cc3c([nH]cc3)cc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C16H14FN3O3S/c17-14-3-2-12(24(18,22)23)8-13(14)16(21)20-9-10-1-4-15-11(7-10)5-6-19-15/h1-8,19H,9H2,(H,20,21)(H2,18,22,23)
• InChIKey: VUWVSUMVVGJIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(1H-indol-5-ylmethyl)-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-(1H-indol-5-ylmethyl)-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-(1H-indol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551194
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6194957
• LogD (pH = 7.4): 1.6168242
• Log P: 1.61953
• Molar Refractivity: 88.1065 cm^3
• Polarizability: 34.75164 Å^3
• Polar Surface Area: 105.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.54
• LOG S: -3.05
• Polar Surface Area: 105.05 Å^2
• Rotatable Bonds: 4