N-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide

C19H16F3N5O3S — CID 54596543

IUPACN-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(C#N)nc1)C(F)(F)F
InChIInChI=1S/C19H16F3N5O3S/c1-2-9-31(28,29)27-17-18(26-15-6-4-3-5-14(15)25-17)30-16(19(20,21)22)12-7-8-13(10-23)24-11-12/h3-8,11,16H,2,9H2,1H3,(H,25,27)
InChIKeySTSWZHAMSSJPKK-UHFFFAOYSA-N
MW451.43 g/mol
LogP3.73
Rot. Bonds7

About N-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide

N-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide (PubChem CID 54596543) has the molecular formula C19H16F3N5O3S and a molecular weight of 451.43 g/mol. Its IUPAC name is N-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide
PubChem CID54596543
Molecular FormulaC19H16F3N5O3S
Molecular Weight451.43 g/mol
Exact Mass451.09
IUPAC NameN-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(C#N)nc1)C(F)(F)F
InChIInChI=1S/C19H16F3N5O3S/c1-2-9-31(28,29)27-17-18(26-15-6-4-3-5-14(15)25-17)30-16(19(20,21)22)12-7-8-13(10-23)24-11-12/h3-8,11,16H,2,9H2,1H3,(H,25,27)
InChIKeySTSWZHAMSSJPKK-UHFFFAOYSA-N
XLogP3.73
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The IUPAC name of N-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide (CID 54596543) is N-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(C#N)nc1)C(F)(F)F.
What is the InChIKey of N-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
The InChIKey is STSWZHAMSSJPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3S/c1-2-9-31(28,29)27-17-18(26-15-6-4-3-5-14(15)25-17)30-16(19(20,21)22)12-7-8-13(10-23)24-11-12/h3-8,11,16H,2,9H2,1H3,(H,25,27).
What are the key properties of N-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide?
N-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide has a molecular weight of 451.43 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(6-cyano-3-pyridinyl)-2,2,2-trifluoroethoxy]quinoxalin-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 54596543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).