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

C19H19F3N2O5S2 — CID 118456844

IUPACN-[3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cccc(C2=C(O)c3ncccc3C(C)(C)S2(=O)=O)c1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C19H19F3N2O5S2/c1-18(2)12-8-6-10-23-15(12)16(25)17(31(18,28)29)11-7-5-9-13(14(11)19(20,21)22)24(3)30(4,26)27/h5-10,25H,1-4H3
InChIKeyQVCWCFSIJHXHJP-UHFFFAOYSA-N
MW476.50 g/mol
LogP3.54
Rot. Bonds3

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

N-[3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide (PubChem CID 118456844) has the molecular formula C19H19F3N2O5S2 and a molecular weight of 476.50 g/mol. Its IUPAC name is N-[3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
PubChem CID118456844
Molecular FormulaC19H19F3N2O5S2
Molecular Weight476.50 g/mol
Exact Mass476.07
IUPAC NameN-[3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cccc(C2=C(O)c3ncccc3C(C)(C)S2(=O)=O)c1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C19H19F3N2O5S2/c1-18(2)12-8-6-10-23-15(12)16(25)17(31(18,28)29)11-7-5-9-13(14(11)19(20,21)22)24(3)30(4,26)27/h5-10,25H,1-4H3
InChIKeyQVCWCFSIJHXHJP-UHFFFAOYSA-N
XLogP3.54
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.54
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-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide (CID 118456844) is N-[3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide is CN(c1cccc(C2=C(O)c3ncccc3C(C)(C)S2(=O)=O)c1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The InChIKey is QVCWCFSIJHXHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S2/c1-18(2)12-8-6-10-23-15(12)16(25)17(31(18,28)29)11-7-5-9-13(14(11)19(20,21)22)24(3)30(4,26)27/h5-10,25H,1-4H3.
What are the key properties of N-[3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
N-[3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 476.50 g/mol, XLogP of 3.54, 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-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 118456844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).