2-[4-bromo-3-(diethylsulfamoyl)benzamido]benzoic acid

• ChemBase ID: 5077
• Molecular Formular: C18H19BrN2O5S
• Molecular Mass: 455.32286
• Monoisotopic Mass: 454.01980472
• SMILES: S(=O)(=O)(N(CC)CC)c1c(Br)ccc(C(=O)Nc2ccccc2C(=O)O)c1
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1Br)C(=O)Nc1ccccc1C(=O)O)CC
• InChI: InChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: VNOMZKMKBNFCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-bromo-3-(diethylsulfamoyl)benzamido]benzoic acid
• IUPAC Traditional name: 2-[4-bromo-3-(diethylsulfamoyl)benzamido]benzoic acid
• Synonyms: 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid

Database IDs

• PubChem SID: 99443900; 160968508
• PubChem CID: 1121782

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5513866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9662443
• LogD (pH = 7.4): 0.5490553
• Log P: 3.908465
• Molar Refractivity: 107.919 cm^3
• Polarizability: 40.830627 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.69
• LOG S: -4.84
• Solubility (Water): 6.64e-03 g/l

DETAILS

DrugBank - DB07429

Drug information: experimental