N-[(2-fluorophenyl)methyl]-4-sulfamoylbenzamide

• ChemBase ID: 1832
• Molecular Formular: C14H13FN2O3S
• Molecular Mass: 308.3280232
• Monoisotopic Mass: 308.06309151
• SMILES: c1cc(ccc1C(=O)NCc1ccccc1F)S(=O)(=O)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccccc1F
• InChI: InChI=1S/C14H13FN2O3S/c15-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
• InChIKey: ULYMHSXFSKOHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-4-sulfamoylbenzamide
• Synonyms: N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide

Database IDs

• PubChem SID: 46505771; 160965287
• PubChem CID: 4290

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5207542
• LogD (pH = 7.4): 1.5196841
• Log P: 1.520768
• Molar Refractivity: 77.02 cm^3
• Polarizability: 29.60564 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.5
• LOG S: -4.05
• Solubility (Water): 2.78e-02 g/l

DETAILS

DrugBank - DB02069

Drug information: experimental