3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide

C16H9Cl2F6N3O3S — CID 59623766

IUPAC3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide
SMILESO=S1(=O)C(c2ccc(Cl)cc2Cl)=C(OCC(F)(F)F)c2nccnc2N1CC(F)(F)F
InChIInChI=1S/C16H9Cl2F6N3O3S/c17-8-1-2-9(10(18)5-8)13-12(30-7-16(22,23)24)11-14(26-4-3-25-11)27(31(13,28)29)6-15(19,20)21/h1-5H,6-7H2
InChIKeyMUDWNXLVTUVPCB-UHFFFAOYSA-N
MW508.23 g/mol
LogP4.90
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide

3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide (PubChem CID 59623766) has the molecular formula C16H9Cl2F6N3O3S and a molecular weight of 508.23 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide
PubChem CID59623766
Molecular FormulaC16H9Cl2F6N3O3S
Molecular Weight508.23 g/mol
Exact Mass506.96
IUPAC Name3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide
SMILESO=S1(=O)C(c2ccc(Cl)cc2Cl)=C(OCC(F)(F)F)c2nccnc2N1CC(F)(F)F
InChIInChI=1S/C16H9Cl2F6N3O3S/c17-8-1-2-9(10(18)5-8)13-12(30-7-16(22,23)24)11-14(26-4-3-25-11)27(31(13,28)29)6-15(19,20)21/h1-5H,6-7H2
InChIKeyMUDWNXLVTUVPCB-UHFFFAOYSA-N
XLogP4.90
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.23
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide (CID 59623766) is 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide is O=S1(=O)C(c2ccc(Cl)cc2Cl)=C(OCC(F)(F)F)c2nccnc2N1CC(F)(F)F.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide?
The InChIKey is MUDWNXLVTUVPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F6N3O3S/c17-8-1-2-9(10(18)5-8)13-12(30-7-16(22,23)24)11-14(26-4-3-25-11)27(31(13,28)29)6-15(19,20)21/h1-5H,6-7H2.
What are the key properties of 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide?
3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide has a molecular weight of 508.23 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide is sourced from PubChem (CID 59623766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).