2-{4-[(furan-2-ylmethyl)amino]-3-nitrobenzenesulfonamido}acetic acid

• ChemBase ID: 233190
• Molecular Formular: C13H13N3O7S
• Molecular Mass: 355.32322
• Monoisotopic Mass: 355.04742077
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(NCc2occc2)cc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NCc1ccco1
• InChI: InChI=1S/C13H13N3O7S/c17-13(18)8-15-24(21,22)10-3-4-11(12(6-10)16(19)20)14-7-9-2-1-5-23-9/h1-6,14-15H,7-8H2,(H,17,18)
• InChIKey: WOKURNVOTCOPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(furan-2-ylmethyl)amino]-3-nitrobenzenesulfonamido}acetic acid
• IUPAC Traditional name: 4-[(furan-2-ylmethyl)amino]-3-nitrobenzenesulfonamidoacetic acid
• Synonyms: [({4-[(2-furylmethyl)amino]-3-nitrophenyl}sulfonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD04635859
• PubChem SID: 164289100
• PubChem CID: 3727914

CALCULATED PROPERTIES

• Acid pKa: 2.2791972
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.919091
• LogD (pH = 7.4): -2.3905132
• Log P: 1.1284181
• Molar Refractivity: 83.7192 cm^3
• Polarizability: 31.40108 Å^3
• Polar Surface Area: 154.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.679

Product Information

• Purity: 95%