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

C18H20F2N2O5S — CID 8796733

IUPACmethyl 5-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(S(=O)(=O)c3cc(F)ccc3F)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)17-9-13(19)3-4-16(17)20/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyYGLGKBDUHDRIGU-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.16
Rot. Bonds5

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

methyl 5-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate (PubChem CID 8796733) has the molecular formula C18H20F2N2O5S and a molecular weight of 414.43 g/mol. Its IUPAC name is methyl 5-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
PubChem CID8796733
Molecular FormulaC18H20F2N2O5S
Molecular Weight414.43 g/mol
Exact Mass414.11
IUPAC Namemethyl 5-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(S(=O)(=O)c3cc(F)ccc3F)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)17-9-13(19)3-4-16(17)20/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyYGLGKBDUHDRIGU-UHFFFAOYSA-N
XLogP2.16
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate (CID 8796733) is methyl 5-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)oc1C.
What is the InChIKey of methyl 5-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is YGLGKBDUHDRIGU-UHFFFAOYSA-N. 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)17-9-13(19)3-4-16(17)20/h3-4,9-10H,5-8,11H2,1-2H3.
What are the key properties of methyl 5-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 414.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 8796733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).