N-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide

C17H15F3N2O5S2 — CID 118456847

IUPACN-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cccc(C2=C(O)c3ncccc3CS2(=O)=O)c1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C17H15F3N2O5S2/c1-22(28(2,24)25)12-7-3-6-11(13(12)17(18,19)20)16-15(23)14-10(5-4-8-21-14)9-29(16,26)27/h3-8,23H,9H2,1-2H3
InChIKeyRJYFHWVWXBUIOJ-UHFFFAOYSA-N
MW448.44 g/mol
LogP2.81
Rot. Bonds3

About N-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide

N-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide (PubChem CID 118456847) has the molecular formula C17H15F3N2O5S2 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
PubChem CID118456847
Molecular FormulaC17H15F3N2O5S2
Molecular Weight448.44 g/mol
Exact Mass448.04
IUPAC NameN-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cccc(C2=C(O)c3ncccc3CS2(=O)=O)c1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C17H15F3N2O5S2/c1-22(28(2,24)25)12-7-3-6-11(13(12)17(18,19)20)16-15(23)14-10(5-4-8-21-14)9-29(16,26)27/h3-8,23H,9H2,1-2H3
InChIKeyRJYFHWVWXBUIOJ-UHFFFAOYSA-N
XLogP2.81
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide (CID 118456847) is N-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide is CN(c1cccc(C2=C(O)c3ncccc3CS2(=O)=O)c1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The InChIKey is RJYFHWVWXBUIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5S2/c1-22(28(2,24)25)12-7-3-6-11(13(12)17(18,19)20)16-15(23)14-10(5-4-8-21-14)9-29(16,26)27/h3-8,23H,9H2,1-2H3.
What are the key properties of N-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
N-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 448.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 118456847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).