2-{2-[4-(N-methyl4-chlorobenzenesulfonamido)phenoxy]acetamido}benzoic acid

• ChemBase ID: 235733
• Molecular Formular: C22H19ClN2O6S
• Molecular Mass: 474.91406
• Monoisotopic Mass: 474.06523502
• SMILES: S(=O)(=O)(N(c1ccc(OCC(=O)Nc2c(C(=O)O)cccc2)cc1)C)c1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)COc1ccc(cc1)N(S(=O)(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H19ClN2O6S/c1-25(32(29,30)18-12-6-15(23)7-13-18)16-8-10-17(11-9-16)31-14-21(26)24-20-5-3-2-4-19(20)22(27)28/h2-13H,14H2,1H3,(H,24,26)(H,27,28)
• InChIKey: IGZKYNTVSVRGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(N-methyl4-chlorobenzenesulfonamido)phenoxy]acetamido}benzoic acid
• IUPAC Traditional name: 2-{2-[4-(N-methyl4-chlorobenzenesulfonamido)phenoxy]acetamido}benzoic acid
• Synonyms: 2-(2-{4-[N-methyl(4-chlorobenzene)sulfonamido]phenoxy}acetamido)benzoic acid

Database IDs

• MDL Number: MFCD03652464
• PubChem SID: 164291643
• PubChem CID: 2373538

CALCULATED PROPERTIES

• Acid pKa: 3.555254
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4123333
• LogD (pH = 7.4): 0.99268967
• Log P: 4.3508286
• Molar Refractivity: 120.673 cm^3
• Polarizability: 46.467567 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.815

Product Information

• Purity: 95%