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

• ChemBase ID: 3797
• Molecular Formular: C14H12F2N2O3S
• Molecular Mass: 326.3184864
• Monoisotopic Mass: 326.05366969
• SMILES: c1cc(ccc1C(=O)NCc1c(cc(cc1)F)F)S(=O)(=O)N
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H12F2N2O3S/c15-11-4-1-10(13(16)7-11)8-18-14(19)9-2-5-12(6-3-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
• InChIKey: NTDFJEKGSGSXME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-difluorophenyl)methyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[(2,4-difluorophenyl)methyl]-4-sulfamoylbenzamide
• Synonyms: 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide

Database IDs

• PubChem SID: 46505075; 160967234
• PubChem CID: 446238

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6634562
• LogD (pH = 7.4): 1.6623861
• Log P: 1.6634699
• Molar Refractivity: 77.2364 cm^3
• Polarizability: 29.381397 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.02
• LOG S: -4.24
• Solubility (Water): 1.89e-02 g/l

DETAILS

DrugBank - DB04180

Drug information: experimental