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

• ChemBase ID: 242311
• Molecular Formular: C15H13BrN2O5S
• Molecular Mass: 413.24312
• Monoisotopic Mass: 411.97285453
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)NCC(=O)O)cc1)c1ccc(cc1)Br
• Canonical SMILES: O=C(c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)Br)NCC(=O)O
• InChI: InChI=1S/C15H13BrN2O5S/c16-11-3-7-13(8-4-11)24(22,23)18-12-5-1-10(2-6-12)15(21)17-9-14(19)20/h1-8,18H,9H2,(H,17,21)(H,19,20)
• InChIKey: MRKCLHFFMFMRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06371694
• PubChem SID: 164298221
• PubChem CID: 2458892

CALCULATED PROPERTIES

• Acid pKa: 3.1302187
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.56355333
• LogD (pH = 7.4): -1.8529108
• Log P: 1.7819633
• Molar Refractivity: 90.5727 cm^3
• Polarizability: 35.238045 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.335

Product Information

• Purity: 95%