2-{2,6-dimethyl-4-[2-(2-methylphenyl)acetamido]benzenesulfonamido}acetic acid

• ChemBase ID: 1463
• Molecular Formular: C19H22N2O5S
• Molecular Mass: 390.45338
• Monoisotopic Mass: 390.12494281
• SMILES: c1c(c(ccc1)CC(=O)Nc1cc(c(c(c1)C)S(=O)(=O)NCC(=O)O)C)C
• Canonical SMILES: O=C(Cc1ccccc1C)Nc1cc(C)c(c(c1)C)S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: CJKKMQCZOLCXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,6-dimethyl-4-[2-(2-methylphenyl)acetamido]benzenesulfonamido}acetic acid
• IUPAC Traditional name: 2,6-dimethyl-4-[2-(2-methylphenyl)acetamido]benzenesulfonamidoacetic acid
• Synonyms: Inhibitor Idd 384

Database IDs

• PubChem SID: 46505474; 160964922
• PubChem CID: 1944

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1245265
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5453918
• LogD (pH = 7.4): -0.5647745
• Log P: 2.8932502
• Molar Refractivity: 103.9057 cm^3
• Polarizability: 39.612286 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.04
• LOG S: -4.46
• Solubility (Water): 1.34e-02 g/l

DETAILS

DrugBank - DB01689

Drug information: experimental