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

• ChemBase ID: 2338
• Molecular Formular: C14H9F5N2O3S
• Molecular Mass: 380.289876
• Monoisotopic Mass: 380.02540426
• SMILES: c1cc(ccc1C(=O)NCc1c(c(c(c(c1F)F)F)F)F)S(=O)(=O)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14H9F5N2O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-21-14(22)6-1-3-7(4-2-6)25(20,23)24/h1-4H,5H2,(H,21,22)(H2,20,23,24)
• InChIKey: LRKSHOLYETXPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(pentafluorophenyl)methyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[(pentafluorophenyl)methyl]-4-sulfamoylbenzamide
• Synonyms: N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide

Database IDs

• PubChem SID: 160965789; 46506936
• PubChem CID: 445770

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.091562
• LogD (pH = 7.4): 2.0904918
• Log P: 2.0915759
• Molar Refractivity: 77.8856 cm^3
• Polarizability: 28.9405 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.66
• LOG S: -4.43
• Solubility (Water): 1.42e-02 g/l

DETAILS

DrugBank - DB02610

Drug information: experimental