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

C19H19F3N2O4S3 — CID 118456845

IUPACN-[3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cccc(C2=C(O)c3ncccc3C(C)(C)S2=S=O)c1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C19H19F3N2O4S3/c1-18(2)12-8-6-10-23-15(12)16(25)17(30(18)29-26)11-7-5-9-13(14(11)19(20,21)22)24(3)31(4,27)28/h5-10,25H,1-4H3
InChIKeyBBOUOHNGFGRZHA-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.88
Rot. Bonds3

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

N-[3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide (PubChem CID 118456845) has the molecular formula C19H19F3N2O4S3 and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
PubChem CID118456845
Molecular FormulaC19H19F3N2O4S3
Molecular Weight492.57 g/mol
Exact Mass492.05
IUPAC NameN-[3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cccc(C2=C(O)c3ncccc3C(C)(C)S2=S=O)c1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C19H19F3N2O4S3/c1-18(2)12-8-6-10-23-15(12)16(25)17(30(18)29-26)11-7-5-9-13(14(11)19(20,21)22)24(3)31(4,27)28/h5-10,25H,1-4H3
InChIKeyBBOUOHNGFGRZHA-UHFFFAOYSA-N
XLogP3.88
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide (CID 118456845) is N-[3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[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-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide is CN(c1cccc(C2=C(O)c3ncccc3C(C)(C)S2=S=O)c1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The InChIKey is BBOUOHNGFGRZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S3/c1-18(2)12-8-6-10-23-15(12)16(25)17(30(18)29-26)11-7-5-9-13(14(11)19(20,21)22)24(3)31(4,27)28/h5-10,25H,1-4H3.
What are the key properties of N-[3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
N-[3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 492.57 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 118456845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).