2-{[4-(methylsulfamoyl)-2-nitrophenyl]amino}acetic acid

• ChemBase ID: 249868
• Molecular Formular: C9H11N3O6S
• Molecular Mass: 289.26514
• Monoisotopic Mass: 289.03685609
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(NCC(=O)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NCC(=O)O
• InChI: InChI=1S/C9H11N3O6S/c1-10-19(17,18)6-2-3-7(11-5-9(13)14)8(4-6)12(15)16/h2-4,10-11H,5H2,1H3,(H,13,14)
• InChIKey: MJDHHWKMNZWWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(methylsulfamoyl)-2-nitrophenyl]amino}acetic acid
• IUPAC Traditional name: {[4-(methylsulfamoyl)-2-nitrophenyl]amino}acetic acid
• Synonyms: ({4-[(methylamino)sulfonyl]-2-nitrophenyl}amino)acetic acid

Database IDs

• MDL Number: MFCD07322786
• PubChem SID: 164305778
• PubChem CID: 4962756

CALCULATED PROPERTIES

• Acid pKa: 2.4932308
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.549518
• LogD (pH = 7.4): -3.16833
• Log P: 0.34369826
• Molar Refractivity: 66.7157 cm^3
• Polarizability: 24.9554 Å^3
• Polar Surface Area: 141.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 140°C
• Hydrophobicity(logP): 0.753

Product Information

• Purity: 95%