methyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate

C18H21F2N2O5S+ — CID 8771355

IUPACmethyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)oc1C
InChIInChI=1S/C18H20F2N2O5S/c1-12-15(18(23)26-2)10-14(27-12)11-21-5-7-22(8-6-21)28(24,25)17-4-3-13(19)9-16(17)20/h3-4,9-10H,5-8,11H2,1-2H3/p+1
InChIKeyVSLSJEQMIBIUTH-UHFFFAOYSA-O
MW415.44 g/mol
LogP0.74
Rot. Bonds5

About methyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate (PubChem CID 8771355) has the molecular formula C18H21F2N2O5S+ and a molecular weight of 415.44 g/mol. Its IUPAC name is methyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
PubChem CID8771355
Molecular FormulaC18H21F2N2O5S+
Molecular Weight415.44 g/mol
Exact Mass415.11
IUPAC Namemethyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)oc1C
InChIInChI=1S/C18H20F2N2O5S/c1-12-15(18(23)26-2)10-14(27-12)11-21-5-7-22(8-6-21)28(24,25)17-4-3-13(19)9-16(17)20/h3-4,9-10H,5-8,11H2,1-2H3/p+1
InChIKeyVSLSJEQMIBIUTH-UHFFFAOYSA-O
XLogP0.74
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate (CID 8771355) is methyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)oc1C.
What is the InChIKey of methyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is VSLSJEQMIBIUTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20F2N2O5S/c1-12-15(18(23)26-2)10-14(27-12)11-21-5-7-22(8-6-21)28(24,25)17-4-3-13(19)9-16(17)20/h3-4,9-10H,5-8,11H2,1-2H3/p+1.
What are the key properties of methyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 8771355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).