4-nitro-5-(piperazin-1-yl)thiophene-2-sulfonamide

• ChemBase ID: 101633
• Molecular Formular: C8H12N4O4S2
• Molecular Mass: 292.33528
• Monoisotopic Mass: 292.02999688
• SMILES: c1(c(sc(c1)S(=O)(=O)N)N1CCNCC1)[N+](=O)[O-]
• Canonical SMILES: NS(=O)(=O)c1sc(c(c1)[N+](=O)[O-])N1CCNCC1
• InChI: InChI=1S/C8H12N4O4S2/c9-18(15,16)7-5-6(12(13)14)8(17-7)11-3-1-10-2-4-11/h5,10H,1-4H2,(H2,9,15,16)
• InChIKey: HQYILIGGLRWEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-5-(piperazin-1-yl)thiophene-2-sulfonamide
• IUPAC Traditional name: 4-nitro-5-(piperazin-1-yl)thiophene-2-sulfonamide
• Synonyms: 4-nitro-5-piperazinothiophene-2-sulfonamide

Database IDs

• CAS Number: 845266-27-5
• MDL Number: MFCD00728810
• PubChem SID: 162086849
• PubChem CID: 2822638

CALCULATED PROPERTIES

• Acid pKa: 9.190194
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6383429
• LogD (pH = 7.4): -0.991304
• Log P: -0.15501627
• Molar Refractivity: 66.1502 cm^3
• Polarizability: 25.741388 Å^3
• Polar Surface Area: 121.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%