2-fluoro-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5-sulfamoylbenzamide

• ChemBase ID: 562765
• Molecular Formular: C18H18FN3O3S
• Molecular Mass: 375.4172232
• Monoisotopic Mass: 375.10529067
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCn2ccc3c2cccc3)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)CCn1ccc2c1cccc2
• InChI: InChI=1S/C18H18FN3O3S/c1-21(10-11-22-9-8-13-4-2-3-5-17(13)22)18(23)15-12-14(26(20,24)25)6-7-16(15)19/h2-9,12H,10-11H2,1H3,(H2,20,24,25)
• InChIKey: NVTLFMTZKIRYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[2-(indol-1-yl)ethyl]-N-methyl-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[2-(1H-indol-1-yl)ethyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5499115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1440957
• LogD (pH = 7.4): 2.141416
• Log P: 2.14413
• Molar Refractivity: 97.3763 cm^3
• Polarizability: 38.424118 Å^3
• Polar Surface Area: 85.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -3.06
• Polar Surface Area: 85.4 Å^2
• Rotatable Bonds: 5