2-fluoro-5-sulfamoyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide

• ChemBase ID: 704424
• Molecular Formular: C16H17FN2O3S2
• Molecular Mass: 368.4461832
• Monoisotopic Mass: 368.06646263
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c3c(sc2)CCCC3)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H17FN2O3S2/c17-14-6-5-11(24(18,21)22)7-13(14)16(20)19-8-10-9-23-15-4-2-1-3-12(10)15/h5-7,9H,1-4,8H2,(H,19,20)(H2,18,21,22)
• InChIKey: IOGJFELLQFNZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-sulfamoyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide
• IUPAC Traditional name: 2-fluoro-5-sulfamoyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8858693
• LogD (pH = 7.4): 2.8831973
• Log P: 2.8859036
• Molar Refractivity: 91.5461 cm^3
• Polarizability: 34.79352 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: 2.98
• LOG S: -4.43
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4