4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide

• ChemBase ID: 4118
• Molecular Formular: C14H11F3N2O3S
• Molecular Mass: 344.3089496
• Monoisotopic Mass: 344.04424788
• SMILES: c1cc(ccc1C(=O)NCc1c(c(c(cc1)F)F)F)S(=O)(=O)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccc(c(c1F)F)F
• InChI: InChI=1S/C14H11F3N2O3S/c15-11-6-3-9(12(16)13(11)17)7-19-14(20)8-1-4-10(5-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)
• InChIKey: AANTYZRUJFNZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide
• IUPAC Traditional name: 4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide
• Synonyms: 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide

Database IDs

• PubChem SID: 46505961; 160967550
• PubChem CID: 446240

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9495125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8061582
• LogD (pH = 7.4): 1.8050879
• Log P: 1.8061719
• Molar Refractivity: 77.4528 cm^3
• Polarizability: 29.196627 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.24
• LOG S: -4.43
• Solubility (Water): 1.27e-02 g/l

DETAILS

DrugBank - DB04549

Drug information: experimental