5-(piperazine-1-sulfonyl)furan-2-carboxamide

• ChemBase ID: 257506
• Molecular Formular: C9H13N3O4S
• Molecular Mass: 259.28222
• Monoisotopic Mass: 259.06267691
• SMILES: S(=O)(=O)(c1oc(C(=O)N)cc1)N1CCNCC1
• Canonical SMILES: NC(=O)c1ccc(o1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C9H13N3O4S/c10-9(13)7-1-2-8(16-7)17(14,15)12-5-3-11-4-6-12/h1-2,11H,3-6H2,(H2,10,13)
• InChIKey: OXIAPQGSCKWZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazine-1-sulfonyl)furan-2-carboxamide
• IUPAC Traditional name: 5-(piperazine-1-sulfonyl)furan-2-carboxamide
• Synonyms: 5-(piperazin-1-ylsulfonyl)-2-furamide

Database IDs

• MDL Number: MFCD11505464
• PubChem SID: 164313416
• PubChem CID: 39870117

CALCULATED PROPERTIES

• Acid pKa: 11.142953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1706066
• LogD (pH = 7.4): -1.7075424
• Log P: -1.5091217
• Molar Refractivity: 59.4873 cm^3
• Polarizability: 23.66757 Å^3
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.742

Product Information

• Purity: 95%