2-fluoro-5-sulfamoyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

• ChemBase ID: 509131
• Molecular Formular: C16H18FN3O3S2
• Molecular Mass: 383.4608232
• Monoisotopic Mass: 383.07736167
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2nc3c(s2)CCCC3)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H18FN3O3S2/c17-12-6-5-10(25(18,22)23)9-11(12)16(21)19-8-7-15-20-13-3-1-2-4-14(13)24-15/h5-6,9H,1-4,7-8H2,(H,19,21)(H2,18,22,23)
• InChIKey: FZFQJTGDFPLRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-sulfamoyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
• IUPAC Traditional name: 2-fluoro-5-sulfamoyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9475147
• LogD (pH = 7.4): 1.9456364
• Log P: 1.9483496
• Molar Refractivity: 93.2513 cm^3
• Polarizability: 35.800602 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -4.05
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 5