methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate

C14H20F3N3O5S — CID 120778384

IUPACmethyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)c(C)o1
InChIInChI=1S/C14H20F3N3O5S/c1-9-11(7-10(25-9)13(21)24-2)26(22,23)19-8-12(14(15,16)17)20-5-3-18-4-6-20/h7,12,18-19H,3-6,8H2,1-2H3
InChIKeyRTPFOFJGEWVLNS-UHFFFAOYSA-N
MW399.39 g/mol
LogP0.49
Rot. Bonds6

About methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate

methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate (PubChem CID 120778384) has the molecular formula C14H20F3N3O5S and a molecular weight of 399.39 g/mol. Its IUPAC name is methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate
PubChem CID120778384
Molecular FormulaC14H20F3N3O5S
Molecular Weight399.39 g/mol
Exact Mass399.11
IUPAC Namemethyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)c(C)o1
InChIInChI=1S/C14H20F3N3O5S/c1-9-11(7-10(25-9)13(21)24-2)26(22,23)19-8-12(14(15,16)17)20-5-3-18-4-6-20/h7,12,18-19H,3-6,8H2,1-2H3
InChIKeyRTPFOFJGEWVLNS-UHFFFAOYSA-N
XLogP0.49
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride
CID 120778601
ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate;hydrochloride
CID 120778569
2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778859
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778792
2,5-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778544
5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778621
methyl 4-[[(2R)-2-(ethylamino)propyl]sulfamoyl]-5-methylfuran-2-carboxylate
CID 120664764
2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778702
4-fluoro-2,6-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778834
3,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778396
4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778661
methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate
CID 120721777

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate?
The IUPAC name of methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate (CID 120778384) is methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)c(C)o1.
What is the InChIKey of methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate?
The InChIKey is RTPFOFJGEWVLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O5S/c1-9-11(7-10(25-9)13(21)24-2)26(22,23)19-8-12(14(15,16)17)20-5-3-18-4-6-20/h7,12,18-19H,3-6,8H2,1-2H3.
What are the key properties of methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate?
methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate has a molecular weight of 399.39 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate is sourced from PubChem (CID 120778384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).