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

C18H21FN2O5S — CID 8749166

IUPACmethyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)oc1C
InChIInChI=1S/C18H21FN2O5S/c1-13-15(18(22)25-2)11-14(26-13)12-20-7-9-21(10-8-20)27(23,24)17-6-4-3-5-16(17)19/h3-6,11H,7-10,12H2,1-2H3
InChIKeyLATNMHPSIMGYOX-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.02
Rot. Bonds5

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

methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate (PubChem CID 8749166) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
PubChem CID8749166
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Namemethyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)oc1C
InChIInChI=1S/C18H21FN2O5S/c1-13-15(18(22)25-2)11-14(26-13)12-20-7-9-21(10-8-20)27(23,24)17-6-4-3-5-16(17)19/h3-6,11H,7-10,12H2,1-2H3
InChIKeyLATNMHPSIMGYOX-UHFFFAOYSA-N
XLogP2.02
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.02
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-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate (CID 8749166) is methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)oc1C.
What is the InChIKey of methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is LATNMHPSIMGYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-13-15(18(22)25-2)11-14(26-13)12-20-7-9-21(10-8-20)27(23,24)17-6-4-3-5-16(17)19/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.02, 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-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 8749166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).