4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

C17H23F3N6O4S — CID 58040422

IUPAC4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESCCS(=O)(=O)N1CCN(c2nc(NCc3ccc(C)o3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C17H23F3N6O4S/c1-3-31(27,28)26-8-6-25(7-9-26)15-22-14(21-10-13-5-4-12(2)30-13)23-16(24-15)29-11-17(18,19)20/h4-5H,3,6-11H2,1-2H3,(H,21,22,23,24)
InChIKeyWPSPFWPCDUEDPY-UHFFFAOYSA-N
MW464.47 g/mol
LogP1.80
Rot. Bonds8

About 4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (PubChem CID 58040422) has the molecular formula C17H23F3N6O4S and a molecular weight of 464.47 g/mol. Its IUPAC name is 4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
PubChem CID58040422
Molecular FormulaC17H23F3N6O4S
Molecular Weight464.47 g/mol
Exact Mass464.15
IUPAC Name4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESCCS(=O)(=O)N1CCN(c2nc(NCc3ccc(C)o3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C17H23F3N6O4S/c1-3-31(27,28)26-8-6-25(7-9-26)15-22-14(21-10-13-5-4-12(2)30-13)23-16(24-15)29-11-17(18,19)20/h4-5H,3,6-11H2,1-2H3,(H,21,22,23,24)
InChIKeyWPSPFWPCDUEDPY-UHFFFAOYSA-N
XLogP1.80
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (CID 58040422) is 4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is CCS(=O)(=O)N1CCN(c2nc(NCc3ccc(C)o3)nc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The InChIKey is WPSPFWPCDUEDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6O4S/c1-3-31(27,28)26-8-6-25(7-9-26)15-22-14(21-10-13-5-4-12(2)30-13)23-16(24-15)29-11-17(18,19)20/h4-5H,3,6-11H2,1-2H3,(H,21,22,23,24).
What are the key properties of 4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine has a molecular weight of 464.47 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfonylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 58040422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).