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

C19H18ClF3N2O4S3 — CID 118456826

IUPACN-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1c(Cl)ccc(C2=C(O)c3ncccc3C(C)(C)S2=S=O)c1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C19H18ClF3N2O4S3/c1-18(2)11-6-5-9-24-14(11)16(26)17(31(18)30-27)10-7-8-12(20)15(13(10)19(21,22)23)25(3)32(4,28)29/h5-9,26H,1-4H3
InChIKeyJBMOFFAAAONKPS-UHFFFAOYSA-N
MW527.01 g/mol
LogP4.53
Rot. Bonds3

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

N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide (PubChem CID 118456826) has the molecular formula C19H18ClF3N2O4S3 and a molecular weight of 527.01 g/mol. Its IUPAC name is N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
PubChem CID118456826
Molecular FormulaC19H18ClF3N2O4S3
Molecular Weight527.01 g/mol
Exact Mass526.01
IUPAC NameN-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1c(Cl)ccc(C2=C(O)c3ncccc3C(C)(C)S2=S=O)c1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C19H18ClF3N2O4S3/c1-18(2)11-6-5-9-24-14(11)16(26)17(31(18)30-27)10-7-8-12(20)15(13(10)19(21,22)23)25(3)32(4,28)29/h5-9,26H,1-4H3
InChIKeyJBMOFFAAAONKPS-UHFFFAOYSA-N
XLogP4.53
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.01
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide (CID 118456826) is N-[6-chloro-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-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide is CN(c1c(Cl)ccc(C2=C(O)c3ncccc3C(C)(C)S2=S=O)c1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The InChIKey is JBMOFFAAAONKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O4S3/c1-18(2)11-6-5-9-24-14(11)16(26)17(31(18)30-27)10-7-8-12(20)15(13(10)19(21,22)23)25(3)32(4,28)29/h5-9,26H,1-4H3.
What are the key properties of N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 527.01 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 118456826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).