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

C18H19F3N2O5S — CID 18151747

IUPACmethyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H19F3N2O5S/c1-27-17(24)13-6-11-28-15(13)12-22-7-9-23(10-8-22)29(25,26)16-5-3-2-4-14(16)18(19,20)21/h2-6,11H,7-10,12H2,1H3
InChIKeyQFQPPXMKNATZCP-UHFFFAOYSA-N
MW432.42 g/mol
LogP2.59
Rot. Bonds5

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

methyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate (PubChem CID 18151747) has the molecular formula C18H19F3N2O5S and a molecular weight of 432.42 g/mol. Its IUPAC name is methyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
PubChem CID18151747
Molecular FormulaC18H19F3N2O5S
Molecular Weight432.42 g/mol
Exact Mass432.10
IUPAC Namemethyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H19F3N2O5S/c1-27-17(24)13-6-11-28-15(13)12-22-7-9-23(10-8-22)29(25,26)16-5-3-2-4-14(16)18(19,20)21/h2-6,11H,7-10,12H2,1H3
InChIKeyQFQPPXMKNATZCP-UHFFFAOYSA-N
XLogP2.59
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate (CID 18151747) is methyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate is COC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of methyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
The InChIKey is QFQPPXMKNATZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O5S/c1-27-17(24)13-6-11-28-15(13)12-22-7-9-23(10-8-22)29(25,26)16-5-3-2-4-14(16)18(19,20)21/h2-6,11H,7-10,12H2,1H3.
What are the key properties of methyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
methyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate has a molecular weight of 432.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 18151747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).