2-[4-(N-methyl4-acetamidobenzenesulfonamido)phenoxy]acetic acid

• ChemBase ID: 228651
• Molecular Formular: C17H18N2O6S
• Molecular Mass: 378.39962
• Monoisotopic Mass: 378.08855731
• SMILES: S(=O)(=O)(N(c1ccc(OCC(=O)O)cc1)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)N(S(=O)(=O)c1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C17H18N2O6S/c1-12(20)18-13-3-9-16(10-4-13)26(23,24)19(2)14-5-7-15(8-6-14)25-11-17(21)22/h3-10H,11H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: GQWFRJIBZFFEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(N-methyl4-acetamidobenzenesulfonamido)phenoxy]acetic acid
• IUPAC Traditional name: 4-(N-methyl4-acetamidobenzenesulfonamido)phenoxyacetic acid
• Synonyms: {4-[(4-Acetylamino-benzenesulfonyl)-methyl-amino]-phenoxy}-acetic acid

Database IDs

• MDL Number: MFCD06385037
• PubChem SID: 164284561
• PubChem CID: 2608770

CALCULATED PROPERTIES

• Acid pKa: 2.9703853
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.24688
• LogD (pH = 7.4): -2.235394
• Log P: 1.2426096
• Molar Refractivity: 95.1977 cm^3
• Polarizability: 36.877377 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.586

Product Information

• Purity: 95%