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

C13H19ClF3N3O5S — CID 120778455

IUPACmethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride
SMILESCOC(=O)c1coc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)c1.Cl
InChIInChI=1S/C13H18F3N3O5S.ClH/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;1H
InChIKeyRIFUWJHVIMHVJY-UHFFFAOYSA-N
MW421.83 g/mol
LogP0.60
Rot. Bonds6

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

methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride (PubChem CID 120778455) has the molecular formula C13H19ClF3N3O5S and a molecular weight of 421.83 g/mol. Its IUPAC name is methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride
PubChem CID120778455
Molecular FormulaC13H19ClF3N3O5S
Molecular Weight421.83 g/mol
Exact Mass421.07
IUPAC Namemethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride
SMILESCOC(=O)c1coc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)c1.Cl
InChIInChI=1S/C13H18F3N3O5S.ClH/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;1H
InChIKeyRIFUWJHVIMHVJY-UHFFFAOYSA-N
XLogP0.60
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate
CID 99799627
methyl 5-[[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate
CID 99799629
Methyl 5-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylsulfamoyl]furan-3-carboxylate
CID 102563493
Methyl 5-[(3-amino-2,2-difluoropropyl)sulfamoyl]furan-3-carboxylate;hydrochloride
CID 120404955
Methyl 5-[(3-amino-2,2-difluoropropyl)sulfamoyl]furan-3-carboxylate
CID 120404956
Methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate
CID 120778456
Methyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride
CID 120778637
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)furan-2-sulfonamide;hydrochloride
CID 120876971
Methyl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]sulfamoyl]furan-3-carboxylate
CID 71844309
Methyl 5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]furan-3-carboxylate
CID 71910388
Methyl 5-[[1-(3-methylbutanoyl)piperidin-4-yl]sulfamoyl]furan-3-carboxylate
CID 71910390
methyl 5-[[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfamoyl]furan-3-carboxylate
CID 97063599

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride?
The IUPAC name of methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride (CID 120778455) is methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride is COC(=O)c1coc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)c1.Cl.
What is the InChIKey of methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride?
The InChIKey is RIFUWJHVIMHVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O5S.ClH/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;1H.
What are the key properties of methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride?
methyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride has a molecular weight of 421.83 g/mol, XLogP of 0.60, 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;hydrochloride is sourced from PubChem (CID 120778455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).