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

C14H21ClF3N3O5S — CID 120778637

IUPACmethyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)oc1C.Cl
InChIInChI=1S/C14H20F3N3O5S.ClH/c1-9-10(13(21)24-2)7-12(25-9)26(22,23)19-8-11(14(15,16)17)20-5-3-18-4-6-20;/h7,11,18-19H,3-6,8H2,1-2H3;1H
InChIKeyWLUVWAQGVNYLTJ-UHFFFAOYSA-N
MW435.85 g/mol
LogP0.91
Rot. Bonds6

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

methyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride (PubChem CID 120778637) has the molecular formula C14H21ClF3N3O5S and a molecular weight of 435.85 g/mol. Its IUPAC name is methyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride
PubChem CID120778637
Molecular FormulaC14H21ClF3N3O5S
Molecular Weight435.85 g/mol
Exact Mass435.08
IUPAC Namemethyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)oc1C.Cl
InChIInChI=1S/C14H20F3N3O5S.ClH/c1-9-10(13(21)24-2)7-12(25-9)26(22,23)19-8-11(14(15,16)17)20-5-3-18-4-6-20;/h7,11,18-19H,3-6,8H2,1-2H3;1H
InChIKeyWLUVWAQGVNYLTJ-UHFFFAOYSA-N
XLogP0.91
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride (CID 120778637) is methyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride is COC(=O)c1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)oc1C.Cl.
What is the InChIKey of methyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride?
The InChIKey is WLUVWAQGVNYLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O5S.ClH/c1-9-10(13(21)24-2)7-12(25-9)26(22,23)19-8-11(14(15,16)17)20-5-3-18-4-6-20;/h7,11,18-19H,3-6,8H2,1-2H3;1H.
What are the key properties of methyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride?
methyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride has a molecular weight of 435.85 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-3-carboxylate;hydrochloride is sourced from PubChem (CID 120778637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).