2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

C21H20F3N3O5S — CID 156635778

IUPAC2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCCN1C(C(=O)Nc2cccc(OC)c2)=CC(c2ccc(OC)c(C(F)(F)F)c2)=NS1(=O)=O
InChIInChI=1S/C21H20F3N3O5S/c1-4-27-18(20(28)25-14-6-5-7-15(11-14)31-2)12-17(26-33(27,29)30)13-8-9-19(32-3)16(10-13)21(22,23)24/h5-12H,4H2,1-3H3,(H,25,28)
InChIKeyJQBWSEXLHLEWRP-UHFFFAOYSA-N
MW483.47 g/mol
LogP3.61
Rot. Bonds6

About 2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (PubChem CID 156635778) has the molecular formula C21H20F3N3O5S and a molecular weight of 483.47 g/mol. Its IUPAC name is 2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
PubChem CID156635778
Molecular FormulaC21H20F3N3O5S
Molecular Weight483.47 g/mol
Exact Mass483.11
IUPAC Name2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCCN1C(C(=O)Nc2cccc(OC)c2)=CC(c2ccc(OC)c(C(F)(F)F)c2)=NS1(=O)=O
InChIInChI=1S/C21H20F3N3O5S/c1-4-27-18(20(28)25-14-6-5-7-15(11-14)31-2)12-17(26-33(27,29)30)13-8-9-19(32-3)16(10-13)21(22,23)24/h5-12H,4H2,1-3H3,(H,25,28)
InChIKeyJQBWSEXLHLEWRP-UHFFFAOYSA-N
XLogP3.61
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of 2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (CID 156635778) is 2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for 2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is CCN1C(C(=O)Nc2cccc(OC)c2)=CC(c2ccc(OC)c(C(F)(F)F)c2)=NS1(=O)=O.
What is the InChIKey of 2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is JQBWSEXLHLEWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5S/c1-4-27-18(20(28)25-14-6-5-7-15(11-14)31-2)12-17(26-33(27,29)30)13-8-9-19(32-3)16(10-13)21(22,23)24/h5-12H,4H2,1-3H3,(H,25,28).
What are the key properties of 2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 483.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(3-methoxyphenyl)-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 156635778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).