methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate

C13H18F3N3O5S — CID 120778456

IUPACmethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O5S/c1-23-12(20)9-6-11(24-8-9)25(21,22)18-7-10(13(14,15)16)19-4-2-17-3-5-19/h6,8,10,17-18H,2-5,7H2,1H3
InChIKeySTNGGCFUUXSICK-UHFFFAOYSA-N
MW385.36 g/mol
LogP0.18
Rot. Bonds6

About methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate

methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate (PubChem CID 120778456) has the molecular formula C13H18F3N3O5S and a molecular weight of 385.36 g/mol. Its IUPAC name is methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate
PubChem CID120778456
Molecular FormulaC13H18F3N3O5S
Molecular Weight385.36 g/mol
Exact Mass385.09
IUPAC Namemethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O5S/c1-23-12(20)9-6-11(24-8-9)25(21,22)18-7-10(13(14,15)16)19-4-2-17-3-5-19/h6,8,10,17-18H,2-5,7H2,1H3
InChIKeySTNGGCFUUXSICK-UHFFFAOYSA-N
XLogP0.18
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate (CID 120778456) is methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate is COC(=O)c1coc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)c1.
What is the InChIKey of methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate?
The InChIKey is STNGGCFUUXSICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O5S/c1-23-12(20)9-6-11(24-8-9)25(21,22)18-7-10(13(14,15)16)19-4-2-17-3-5-19/h6,8,10,17-18H,2-5,7H2,1H3.
What are the key properties of methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate?
methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate has a molecular weight of 385.36 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate is sourced from PubChem (CID 120778456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).