N-[(2,3-difluorophenyl)methyl]-4-sulfamoylbenzamide

• ChemBase ID: 5378
• Molecular Formular: C14H12F2N2O3S
• Molecular Mass: 326.3184864
• Monoisotopic Mass: 326.05366969
• SMILES: c1cc(ccc1C(=O)NCc1cccc(c1F)F)S(=O)(=O)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cccc(c1F)F
• InChI: InChI=1S/C14H12F2N2O3S/c15-12-3-1-2-10(13(12)16)8-18-14(19)9-4-6-11(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
• InChIKey: QASSMVGOSBNFQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluorophenyl)methyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[(2,3-difluorophenyl)methyl]-4-sulfamoylbenzamide
• Synonyms: N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE

Database IDs

• PubChem SID: 160968807; 99444213
• PubChem CID: 1700

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6634562
• LogD (pH = 7.4): 1.662386
• Log P: 1.6634699
• Molar Refractivity: 77.2364 cm^3
• Polarizability: 29.379364 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.9
• LOG S: -4.26
• Solubility (Water): 1.81e-02 g/l

DETAILS

DrugBank - DB07742

Drug information: experimental