methyl 3-(piperazine-1-sulfonyl)thiophene-2-carboxylate

• ChemBase ID: 33928
• Molecular Formular: C10H14N2O4S2
• Molecular Mass: 290.35916
• Monoisotopic Mass: 290.03949894
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CCNCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H14N2O4S2/c1-16-10(13)9-8(2-7-17-9)18(14,15)12-5-3-11-4-6-12/h2,7,11H,3-6H2,1H3
• InChIKey: OXJRZGREVONVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(piperazine-1-sulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(piperazine-1-sulfonyl)thiophene-2-carboxylate
• Synonyms: Methyl 3-(piperazin-1-ylsulfonyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD09455004
• PubChem SID: 160997235
• PubChem CID: 16646038

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2545855
• LogD (pH = 7.4): 0.20846812
• Log P: 0.4070587
• Molar Refractivity: 67.6799 cm^3
• Polarizability: 27.041613 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false