5-({[(2,6-dimethylphenyl)carbamoyl]methyl}sulfamoyl)-2-methylbenzoic acid

• ChemBase ID: 250992
• Molecular Formular: C18H20N2O5S
• Molecular Mass: 376.4268
• Monoisotopic Mass: 376.10929275
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NCC(=O)Nc1c(cccc1C)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C)CNS(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C18H20N2O5S/c1-11-7-8-14(9-15(11)18(22)23)26(24,25)19-10-16(21)20-17-12(2)5-4-6-13(17)3/h4-9,19H,10H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: RSDZBFQELSNDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(2,6-dimethylphenyl)carbamoyl]methyl}sulfamoyl)-2-methylbenzoic acid
• IUPAC Traditional name: 5-({[(2,6-dimethylphenyl)carbamoyl]methyl}sulfamoyl)-2-methylbenzoic acid
• Synonyms: 5-({[(2,6-dimethylphenyl)carbamoyl]methyl}sulfamoyl)-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD06366661
• PubChem SID: 164306902
• PubChem CID: 2577231

CALCULATED PROPERTIES

• Acid pKa: 3.626269
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0430706
• LogD (pH = 7.4): -0.42098653
• Log P: 2.913085
• Molar Refractivity: 99.8543 cm^3
• Polarizability: 37.75358 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.01

Product Information

• Purity: 95%