methyl 2,5-dimethyl-4-(piperazine-1-sulfonyl)furan-3-carboxylate

• ChemBase ID: 257507
• Molecular Formular: C12H18N2O5S
• Molecular Mass: 302.34672
• Monoisotopic Mass: 302.09364269
• SMILES: c1(S(=O)(=O)N2CCNCC2)c(c(oc1C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)oc(c1S(=O)(=O)N1CCNCC1)C
• InChI: InChI=1S/C12H18N2O5S/c1-8-10(12(15)18-3)11(9(2)19-8)20(16,17)14-6-4-13-5-7-14/h13H,4-7H2,1-3H3
• InChIKey: AUGGYXRPGPQYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dimethyl-4-(piperazine-1-sulfonyl)furan-3-carboxylate
• IUPAC Traditional name: methyl 2,5-dimethyl-4-(piperazine-1-sulfonyl)furan-3-carboxylate
• Synonyms: methyl 2,5-dimethyl-4-(piperazin-1-ylsulfonyl)-3-furoate

Database IDs

• MDL Number: MFCD11505465
• PubChem SID: 164313417
• PubChem CID: 39870121

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6280981
• LogD (pH = 7.4): -0.16504487
• Log P: 0.03354549
• Molar Refractivity: 73.6028 cm^3
• Polarizability: 28.744894 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.412

Product Information

• Purity: 95%