ethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate

C18H21FN2O5S — CID 55851144

IUPACethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cccc(F)c3)CC2)o1
InChIInChI=1S/C18H21FN2O5S/c1-2-25-18(22)16-6-7-17(26-16)27(23,24)21-10-8-20(9-11-21)13-14-4-3-5-15(19)12-14/h3-7,12H,2,8-11,13H2,1H3
InChIKeyINOPBAJMRXEUFM-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.10
Rot. Bonds6

About ethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55851144) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55851144
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Nameethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cccc(F)c3)CC2)o1
InChIInChI=1S/C18H21FN2O5S/c1-2-25-18(22)16-6-7-17(26-16)27(23,24)21-10-8-20(9-11-21)13-14-4-3-5-15(19)12-14/h3-7,12H,2,8-11,13H2,1H3
InChIKeyINOPBAJMRXEUFM-UHFFFAOYSA-N
XLogP2.10
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 55851144) is ethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cccc(F)c3)CC2)o1.
What is the InChIKey of ethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is INOPBAJMRXEUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-2-25-18(22)16-6-7-17(26-16)27(23,24)21-10-8-20(9-11-21)13-14-4-3-5-15(19)12-14/h3-7,12H,2,8-11,13H2,1H3.
What are the key properties of ethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55851144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).