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

• ChemBase ID: 2167
• Molecular Formular: C14H13FN2O3S
• Molecular Mass: 308.3280232
• Monoisotopic Mass: 308.06309151
• SMILES: c1cc(ccc1C(=O)NCc1ccc(cc1)F)S(=O)(=O)N
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H13FN2O3S/c15-12-5-1-10(2-6-12)9-17-14(18)11-3-7-13(8-4-11)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
• InChIKey: IXDVPACDZDRCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-4-sulfamoylbenzamide
• Synonyms: 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide

Database IDs

• PubChem SID: 160965621; 46504700
• PubChem CID: 446237

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5207542
• LogD (pH = 7.4): 1.5196842
• Log P: 1.520768
• Molar Refractivity: 77.02 cm^3
• Polarizability: 29.605783 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.88
• LOG S: -3.96
• Solubility (Water): 3.35e-02 g/l

DETAILS

DrugBank - DB02429

Drug information: experimental