3-[benzyl(2-ethoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 232852
• Molecular Formular: C22H21NO5S
• Molecular Mass: 411.47084
• Monoisotopic Mass: 411.11404378
• SMILES: S(=O)(=O)(N(c1c(OCC)cccc1)Cc1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCOc1ccccc1N(S(=O)(=O)c1cccc(c1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H21NO5S/c1-2-28-21-14-7-6-13-20(21)23(16-17-9-4-3-5-10-17)29(26,27)19-12-8-11-18(15-19)22(24)25/h3-15H,2,16H2,1H3,(H,24,25)
• InChIKey: SMWMQCFZCYLJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(2-ethoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[benzyl(2-ethoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-{[benzyl(2-ethoxyphenyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD04628446
• PubChem SID: 164288762
• PubChem CID: 2410083

CALCULATED PROPERTIES

• Acid pKa: 3.7425344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5080686
• LogD (pH = 7.4): 0.9779463
• Log P: 4.26578
• Molar Refractivity: 110.8675 cm^3
• Polarizability: 43.309883 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.964

Product Information

• Purity: 95%