N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 517641
• Molecular Formular: C14H11FN4O3S2
• Molecular Mass: 366.3905432
• Monoisotopic Mass: 366.02566045
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cc3c(nsn3)cc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C14H11FN4O3S2/c15-11-3-2-9(24(16,21)22)6-10(11)14(20)17-7-8-1-4-12-13(5-8)19-23-18-12/h1-6H,7H2,(H,17,20)(H2,16,21,22)
• InChIKey: UKQYCXUTEHGHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551157
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6643627
• LogD (pH = 7.4): 1.661691
• Log P: 1.664397
• Molar Refractivity: 87.5024 cm^3
• Polarizability: 34.12674 Å^3
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -3.05
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 4