2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide

C12H13F3N2O3S — CID 80518213

IUPAC2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide
SMILESO=C(CC1CS(=O)(=O)CCN1)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13F3N2O3S/c13-9-3-7(4-10(14)12(9)15)17-11(18)5-8-6-21(19,20)2-1-16-8/h3-4,8,16H,1-2,5-6H2,(H,17,18)
InChIKeyPYEGRRALGLJCDP-UHFFFAOYSA-N
MW322.31 g/mol
LogP0.82
Rot. Bonds3

About 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide

2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide (PubChem CID 80518213) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide
PubChem CID80518213
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide
SMILESO=C(CC1CS(=O)(=O)CCN1)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13F3N2O3S/c13-9-3-7(4-10(14)12(9)15)17-11(18)5-8-6-21(19,20)2-1-16-8/h3-4,8,16H,1-2,5-6H2,(H,17,18)
InChIKeyPYEGRRALGLJCDP-UHFFFAOYSA-N
XLogP0.82
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(2,4,5-trifluorophenyl)acetamide
CID 80518211
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pyridin-4-ylacetamide
CID 80519870
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-iodophenyl)acetamide
CID 80519811
N-(3-acetylphenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80518042
2-thiomorpholin-3-yl-N-(3,4,5-trifluorophenyl)acetamide
CID 66420511
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide
CID 80519865
N-(3-chloro-4-methylphenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520493
N-(2-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80519948
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(1H-indol-5-yl)acetamide
CID 80518373
N-(2-chlorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80519806
N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 107612021
N-(2,6-dibromophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 107599760

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide (CID 80518213) is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide is O=C(CC1CS(=O)(=O)CCN1)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide?
The InChIKey is PYEGRRALGLJCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c13-9-3-7(4-10(14)12(9)15)17-11(18)5-8-6-21(19,20)2-1-16-8/h3-4,8,16H,1-2,5-6H2,(H,17,18).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide?
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide has a molecular weight of 322.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide is sourced from PubChem (CID 80518213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).