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

C16H13Cl2FN2O5S2 — CID 118456801

IUPACN-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1c(Cl)ccc(C2=C(O)c3ncc(F)cc3CS2(=O)=O)c1Cl)S(C)(=O)=O
InChIInChI=1S/C16H13Cl2FN2O5S2/c1-21(27(2,23)24)14-11(17)4-3-10(12(14)18)16-15(22)13-8(7-28(16,25)26)5-9(19)6-20-13/h3-6,22H,7H2,1-2H3
InChIKeyNVTFCNXTKUAPNI-UHFFFAOYSA-N
MW467.33 g/mol
LogP3.24
Rot. Bonds3

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

N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide (PubChem CID 118456801) has the molecular formula C16H13Cl2FN2O5S2 and a molecular weight of 467.33 g/mol. Its IUPAC name is N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide
PubChem CID118456801
Molecular FormulaC16H13Cl2FN2O5S2
Molecular Weight467.33 g/mol
Exact Mass465.96
IUPAC NameN-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1c(Cl)ccc(C2=C(O)c3ncc(F)cc3CS2(=O)=O)c1Cl)S(C)(=O)=O
InChIInChI=1S/C16H13Cl2FN2O5S2/c1-21(27(2,23)24)14-11(17)4-3-10(12(14)18)16-15(22)13-8(7-28(16,25)26)5-9(19)6-20-13/h3-6,22H,7H2,1-2H3
InChIKeyNVTFCNXTKUAPNI-UHFFFAOYSA-N
XLogP3.24
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide (CID 118456801) is N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide is CN(c1c(Cl)ccc(C2=C(O)c3ncc(F)cc3CS2(=O)=O)c1Cl)S(C)(=O)=O.
What is the InChIKey of N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide?
The InChIKey is NVTFCNXTKUAPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O5S2/c1-21(27(2,23)24)14-11(17)4-3-10(12(14)18)16-15(22)13-8(7-28(16,25)26)5-9(19)6-20-13/h3-6,22H,7H2,1-2H3.
What are the key properties of N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide?
N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 467.33 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 118456801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).