N-(1-benzothiophen-5-ylmethyl)-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 623429
• Molecular Formular: C16H13FN2O3S2
• Molecular Mass: 364.4144232
• Monoisotopic Mass: 364.03516251
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cc3c(scc3)cc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C16H13FN2O3S2/c17-14-3-2-12(24(18,21)22)8-13(14)16(20)19-9-10-1-4-15-11(7-10)5-6-23-15/h1-8H,9H2,(H,19,20)(H2,18,21,22)
• InChIKey: XKQZFKYALUNJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-(1-benzothien-5-ylmethyl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3967586
• LogD (pH = 7.4): 2.3940868
• Log P: 2.396793
• Molar Refractivity: 90.3601 cm^3
• Polarizability: 35.736176 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.78
• LOG S: -5.08
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4