N-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide

C18H18F3N5O3S2 — CID 54596611

IUPACN-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1cnc(SC)nc1)C(F)(F)F
InChIInChI=1S/C18H18F3N5O3S2/c1-3-8-31(27,28)26-15-16(25-13-7-5-4-6-12(13)24-15)29-14(18(19,20)21)11-9-22-17(30-2)23-10-11/h4-7,9-10,14H,3,8H2,1-2H3,(H,24,26)
InChIKeyZSQUBWHZQVAOSR-UHFFFAOYSA-N
MW473.50 g/mol
LogP3.98
Rot. Bonds8

About N-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide

N-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide (PubChem CID 54596611) has the molecular formula C18H18F3N5O3S2 and a molecular weight of 473.50 g/mol. Its IUPAC name is N-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide
PubChem CID54596611
Molecular FormulaC18H18F3N5O3S2
Molecular Weight473.50 g/mol
Exact Mass473.08
IUPAC NameN-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1cnc(SC)nc1)C(F)(F)F
InChIInChI=1S/C18H18F3N5O3S2/c1-3-8-31(27,28)26-15-16(25-13-7-5-4-6-12(13)24-15)29-14(18(19,20)21)11-9-22-17(30-2)23-10-11/h4-7,9-10,14H,3,8H2,1-2H3,(H,24,26)
InChIKeyZSQUBWHZQVAOSR-UHFFFAOYSA-N
XLogP3.98
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide (CID 54596611) is N-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1cnc(SC)nc1)C(F)(F)F.
What is the InChIKey of N-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The InChIKey is ZSQUBWHZQVAOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3S2/c1-3-8-31(27,28)26-15-16(25-13-7-5-4-6-12(13)24-15)29-14(18(19,20)21)11-9-22-17(30-2)23-10-11/h4-7,9-10,14H,3,8H2,1-2H3,(H,24,26).
What are the key properties of N-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
N-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide has a molecular weight of 473.50 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,2,2-trifluoro-1-(2-methylsulfanylpyrimidin-5-yl)ethoxy]quinoxalin-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 54596611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).