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

C18H17Cl2FN2O4S3 — CID 118456810

IUPACN-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1c(Cl)ccc(C2=C(O)c3ncc(F)cc3C(C)(C)S2=S=O)c1Cl)S(C)(=O)=O
InChIInChI=1S/C18H17Cl2FN2O4S3/c1-18(2)11-7-9(21)8-22-14(11)16(24)17(29(18)28-25)10-5-6-12(19)15(13(10)20)23(3)30(4,26)27/h5-8,24H,1-4H3
InChIKeyIVMNDPLVJRNJTH-UHFFFAOYSA-N
MW511.45 g/mol
LogP4.30
Rot. Bonds3

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

N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide (PubChem CID 118456810) has the molecular formula C18H17Cl2FN2O4S3 and a molecular weight of 511.45 g/mol. Its IUPAC name is N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide
PubChem CID118456810
Molecular FormulaC18H17Cl2FN2O4S3
Molecular Weight511.45 g/mol
Exact Mass509.97
IUPAC NameN-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1c(Cl)ccc(C2=C(O)c3ncc(F)cc3C(C)(C)S2=S=O)c1Cl)S(C)(=O)=O
InChIInChI=1S/C18H17Cl2FN2O4S3/c1-18(2)11-7-9(21)8-22-14(11)16(24)17(29(18)28-25)10-5-6-12(19)15(13(10)20)23(3)30(4,26)27/h5-8,24H,1-4H3
InChIKeyIVMNDPLVJRNJTH-UHFFFAOYSA-N
XLogP4.30
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide (CID 118456810) is N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide is CN(c1c(Cl)ccc(C2=C(O)c3ncc(F)cc3C(C)(C)S2=S=O)c1Cl)S(C)(=O)=O.
What is the InChIKey of N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide?
The InChIKey is IVMNDPLVJRNJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN2O4S3/c1-18(2)11-7-9(21)8-22-14(11)16(24)17(29(18)28-25)10-5-6-12(19)15(13(10)20)23(3)30(4,26)27/h5-8,24H,1-4H3.
What are the key properties of N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide?
N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 511.45 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 118456810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).