4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane

C21H24F4N4O5S2 — CID 174571701

About 4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane

4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane (PubChem CID 174571701) has the molecular formula C21H24F4N4O5S2 and a molecular weight of 552.57 g/mol. Its IUPAC name is 4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane.

Molecular Properties

• Compound Name: 4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane
• PubChem CID: 174571701
• Molecular Formula: C21H24F4N4O5S2
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.11
• IUPAC Name: 4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane
• SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCS(=O)(=O)CC1)c1ccc(N(C)S(=O)O)c(F)c1
• InChI: InChI=1S/C21H24F4N4O5S2/c1-13(14-3-5-17(16(22)11-14)28(2)35(31)32)20(30)26-12-15-4-6-18(21(23,24)25)27-19(15)29-7-9-36(33,34)10-8-29/h3-6,11,13H,7-10,12H2,1-2H3,(H,26,30)(H,31,32)
• InChIKey: VFPKTXFXEGOLGA-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane?

The IUPAC name of 4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane (CID 174571701) is 4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane.

What is the SMILES notation for 4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane?

The canonical SMILES for 4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane is CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCS(=O)(=O)CC1)c1ccc(N(C)S(=O)O)c(F)c1.

What is the InChIKey of 4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane?

The InChIKey is VFPKTXFXEGOLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O5S2/c1-13(14-3-5-17(16(22)11-14)28(2)35(31)32)20(30)26-12-15-4-6-18(21(23,24)25)27-19(15)29-7-9-36(33,34)10-8-29/h3-6,11,13H,7-10,12H2,1-2H3,(H,26,30)(H,31,32).

What are the key properties of 4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane?

4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane has a molecular weight of 552.57 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane is sourced from PubChem (CID 174571701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).