2-{[4-(2,4-dimethylbenzenesulfonamido)phenyl]formamido}acetic acid

• ChemBase ID: 242229
• Molecular Formular: C17H18N2O5S
• Molecular Mass: 362.40022
• Monoisotopic Mass: 362.09364269
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)Nc1ccc(C(=O)NCC(=O)O)cc1
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C17H18N2O5S/c1-11-3-8-15(12(2)9-11)25(23,24)19-14-6-4-13(5-7-14)17(22)18-10-16(20)21/h3-9,19H,10H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: BQLVEKZXBMGZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,4-dimethylbenzenesulfonamido)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[4-(2,4-dimethylbenzenesulfonamido)phenyl]formamido}acetic acid
• Synonyms: [(4-{[(2,4-dimethylphenyl)sulfonyl]amino}benzoyl)amino]acetic acid

Database IDs

• MDL Number: MFCD06371692
• PubChem SID: 164298139
• PubChem CID: 2458888

CALCULATED PROPERTIES

• Acid pKa: 3.1302028
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.30414104
• LogD (pH = 7.4): -1.5253124
• Log P: 2.0400536
• Molar Refractivity: 93.0323 cm^3
• Polarizability: 35.81816 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.314

Product Information

• Purity: 95%