ethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate

C19H20ClF3N2O5S — CID 27185271

IUPACethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H20ClF3N2O5S/c1-2-29-18(26)14-5-10-30-17(14)12-24-6-8-25(9-7-24)31(27,28)13-3-4-16(20)15(11-13)19(21,22)23/h3-5,10-11H,2,6-9,12H2,1H3
InChIKeyPPTWXECMXOFBTF-UHFFFAOYSA-N
MW480.89 g/mol
LogP3.63
Rot. Bonds6

About ethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate

ethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate (PubChem CID 27185271) has the molecular formula C19H20ClF3N2O5S and a molecular weight of 480.89 g/mol. Its IUPAC name is ethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
PubChem CID27185271
Molecular FormulaC19H20ClF3N2O5S
Molecular Weight480.89 g/mol
Exact Mass480.07
IUPAC Nameethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H20ClF3N2O5S/c1-2-29-18(26)14-5-10-30-17(14)12-24-6-8-25(9-7-24)31(27,28)13-3-4-16(20)15(11-13)19(21,22)23/h3-5,10-11H,2,6-9,12H2,1H3
InChIKeyPPTWXECMXOFBTF-UHFFFAOYSA-N
XLogP3.63
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.89
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate (CID 27185271) is ethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate is CCOC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
The InChIKey is PPTWXECMXOFBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O5S/c1-2-29-18(26)14-5-10-30-17(14)12-24-6-8-25(9-7-24)31(27,28)13-3-4-16(20)15(11-13)19(21,22)23/h3-5,10-11H,2,6-9,12H2,1H3.
What are the key properties of ethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
ethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate has a molecular weight of 480.89 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 27185271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).