methyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate

C15H21F3N2O5S — CID 99799627

IUPACmethyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(S(=O)(=O)N[C@@H](C)C2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C15H21F3N2O5S/c1-10(11-3-5-20(6-4-11)9-15(16,17)18)19-26(22,23)13-7-12(8-25-13)14(21)24-2/h7-8,10-11,19H,3-6,9H2,1-2H3/t10-/m0/s1
InChIKeySWOSSNJWTRQSSP-JTQLQIEISA-N
MW398.40 g/mol
LogP2.01
Rot. Bonds6

About methyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate

methyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate (PubChem CID 99799627) has the molecular formula C15H21F3N2O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is methyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate
PubChem CID99799627
Molecular FormulaC15H21F3N2O5S
Molecular Weight398.40 g/mol
Exact Mass398.11
IUPAC Namemethyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(S(=O)(=O)N[C@@H](C)C2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C15H21F3N2O5S/c1-10(11-3-5-20(6-4-11)9-15(16,17)18)19-26(22,23)13-7-12(8-25-13)14(21)24-2/h7-8,10-11,19H,3-6,9H2,1-2H3/t10-/m0/s1
InChIKeySWOSSNJWTRQSSP-JTQLQIEISA-N
XLogP2.01
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate (CID 99799627) is methyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate is COC(=O)c1coc(S(=O)(=O)N[C@@H](C)C2CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of methyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate?
The InChIKey is SWOSSNJWTRQSSP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21F3N2O5S/c1-10(11-3-5-20(6-4-11)9-15(16,17)18)19-26(22,23)13-7-12(8-25-13)14(21)24-2/h7-8,10-11,19H,3-6,9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate?
methyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate has a molecular weight of 398.40 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]furan-3-carboxylate is sourced from PubChem (CID 99799627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).