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

• ChemBase ID: 249749
• Molecular Formular: C15H12ClFN2O5S
• Molecular Mass: 386.7825832
• Monoisotopic Mass: 386.01394839
• SMILES: S(=O)(=O)(c1c(cc(cc1)Cl)F)Nc1ccc(C(=O)NCC(=O)O)cc1
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C15H12ClFN2O5S/c16-10-3-6-13(12(17)7-10)25(23,24)19-11-4-1-9(2-5-11)15(22)18-8-14(20)21/h1-7,19H,8H2,(H,18,22)(H,20,21)
• InChIKey: IQTFUPRBTOQVOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323343
• PubChem SID: 164305659
• PubChem CID: 4962649

CALCULATED PROPERTIES

• Acid pKa: 3.1296344
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6141024
• LogD (pH = 7.4): -2.3374474
• Log P: 1.7599574
• Molar Refractivity: 87.9711 cm^3
• Polarizability: 34.048286 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.383

Product Information

• Purity: 95%