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

C19H23FN2O5S — CID 60508620

IUPACethyl 5-[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)c3ccccc3F)CC2)o1
InChIInChI=1S/C19H23FN2O5S/c1-3-26-19(23)17-8-9-18(27-17)28(24,25)22-12-10-21(11-13-22)14(2)15-6-4-5-7-16(15)20/h4-9,14H,3,10-13H2,1-2H3
InChIKeySCVSHPXMWRXLIQ-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.66
Rot. Bonds6

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

ethyl 5-[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 60508620) has the molecular formula C19H23FN2O5S and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 5-[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID60508620
Molecular FormulaC19H23FN2O5S
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Nameethyl 5-[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)c3ccccc3F)CC2)o1
InChIInChI=1S/C19H23FN2O5S/c1-3-26-19(23)17-8-9-18(27-17)28(24,25)22-12-10-21(11-13-22)14(2)15-6-4-5-7-16(15)20/h4-9,14H,3,10-13H2,1-2H3
InChIKeySCVSHPXMWRXLIQ-UHFFFAOYSA-N
XLogP2.66
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 60508620) is ethyl 5-[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)c3ccccc3F)CC2)o1.
What is the InChIKey of ethyl 5-[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is SCVSHPXMWRXLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5S/c1-3-26-19(23)17-8-9-18(27-17)28(24,25)22-12-10-21(11-13-22)14(2)15-6-4-5-7-16(15)20/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of ethyl 5-[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[1-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 60508620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).