2-[2-(4-cyanobenzenesulfonamido)acetamido]acetic acid

• ChemBase ID: 249454
• Molecular Formular: C11H11N3O5S
• Molecular Mass: 297.28714
• Monoisotopic Mass: 297.04194147
• SMILES: S(=O)(=O)(NCC(=O)NCC(=O)O)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C11H11N3O5S/c12-5-8-1-3-9(4-2-8)20(18,19)14-6-10(15)13-7-11(16)17/h1-4,14H,6-7H2,(H,13,15)(H,16,17)
• InChIKey: PDGJPCHJZAPZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-cyanobenzenesulfonamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(4-cyanobenzenesulfonamido)acetamido]acetic acid
• Synonyms: [({[(4-cyanophenyl)sulfonyl]amino}acetyl)amino]acetic acid

Database IDs

• MDL Number: MFCD06655820
• PubChem SID: 164305364
• PubChem CID: 4962398

CALCULATED PROPERTIES

• Acid pKa: 2.7095914
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.686624
• LogD (pH = 7.4): -4.469789
• Log P: -0.9682511
• Molar Refractivity: 67.7223 cm^3
• Polarizability: 26.734037 Å^3
• Polar Surface Area: 136.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 170°C
• Hydrophobicity(logP): 0.353

Product Information

• Purity: 95%