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

C19H18ClF3N2O5S2 — CID 118456823

IUPACN-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1c(Cl)ccc(C2=C(O)c3ncccc3C(C)(C)S2(=O)=O)c1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C19H18ClF3N2O5S2/c1-18(2)11-6-5-9-24-14(11)16(26)17(32(18,29)30)10-7-8-12(20)15(13(10)19(21,22)23)25(3)31(4,27)28/h5-9,26H,1-4H3
InChIKeyUPADKUUQSLMJDD-UHFFFAOYSA-N
MW510.94 g/mol
LogP4.20
Rot. Bonds3

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

N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide (PubChem CID 118456823) has the molecular formula C19H18ClF3N2O5S2 and a molecular weight of 510.94 g/mol. Its IUPAC name is N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
PubChem CID118456823
Molecular FormulaC19H18ClF3N2O5S2
Molecular Weight510.94 g/mol
Exact Mass510.03
IUPAC NameN-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1c(Cl)ccc(C2=C(O)c3ncccc3C(C)(C)S2(=O)=O)c1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C19H18ClF3N2O5S2/c1-18(2)11-6-5-9-24-14(11)16(26)17(32(18,29)30)10-7-8-12(20)15(13(10)19(21,22)23)25(3)31(4,27)28/h5-9,26H,1-4H3
InChIKeyUPADKUUQSLMJDD-UHFFFAOYSA-N
XLogP4.20
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.94
LogP ≤ 54.20
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-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide (CID 118456823) is N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[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-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide is CN(c1c(Cl)ccc(C2=C(O)c3ncccc3C(C)(C)S2(=O)=O)c1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
The InChIKey is UPADKUUQSLMJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O5S2/c1-18(2)11-6-5-9-24-14(11)16(26)17(32(18,29)30)10-7-8-12(20)15(13(10)19(21,22)23)25(3)31(4,27)28/h5-9,26H,1-4H3.
What are the key properties of N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?
N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 510.94 g/mol, XLogP of 4.20, 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-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 118456823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).