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

C17H14ClF3N2O5S2 — CID 118456804

IUPACN-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1c(Cl)ccc(C2=C(O)c3ncccc3CS2(=O)=O)c1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C17H14ClF3N2O5S2/c1-23(29(2,25)26)14-11(18)6-5-10(12(14)17(19,20)21)16-15(24)13-9(4-3-7-22-13)8-30(16,27)28/h3-7,24H,8H2,1-2H3
InChIKeyZSHQXROHZILBPK-UHFFFAOYSA-N
MW482.89 g/mol
LogP3.46
Rot. Bonds3

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

N-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide (PubChem CID 118456804) has the molecular formula C17H14ClF3N2O5S2 and a molecular weight of 482.89 g/mol. Its IUPAC name is N-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
PubChem CID118456804
Molecular FormulaC17H14ClF3N2O5S2
Molecular Weight482.89 g/mol
Exact Mass482.00
IUPAC NameN-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1c(Cl)ccc(C2=C(O)c3ncccc3CS2(=O)=O)c1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C17H14ClF3N2O5S2/c1-23(29(2,25)26)14-11(18)6-5-10(12(14)17(19,20)21)16-15(24)13-9(4-3-7-22-13)8-30(16,27)28/h3-7,24H,8H2,1-2H3
InChIKeyZSHQXROHZILBPK-UHFFFAOYSA-N
XLogP3.46
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide (CID 118456804) is N-[6-chloro-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-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide is CN(c1c(Cl)ccc(C2=C(O)c3ncccc3CS2(=O)=O)c1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The InChIKey is ZSHQXROHZILBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O5S2/c1-23(29(2,25)26)14-11(18)6-5-10(12(14)17(19,20)21)16-15(24)13-9(4-3-7-22-13)8-30(16,27)28/h3-7,24H,8H2,1-2H3.
What are the key properties of N-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
N-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 482.89 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 118456804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).