(R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide

C22H28BrF2N3O5S — CID 163210714

About (R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide (PubChem CID 163210714) has the molecular formula C22H28BrF2N3O5S and a molecular weight of 564.45 g/mol. Its IUPAC name is (R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 163210714
• Molecular Formula: C22H28BrF2N3O5S
• Molecular Weight: 564.45 g/mol
• Exact Mass: 563.09
• IUPAC Name: (R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)[S@@](=O)N[C@@H](c1cc(Br)ccc1F)[C@H](F)CC1C(=O)NC(=O)N(C2CCOCC2)C1=O
• InChI: InChI=1S/C22H28BrF2N3O5S/c1-22(2,3)34(32)27-18(14-10-12(23)4-5-16(14)24)17(25)11-15-19(29)26-21(31)28(20(15)30)13-6-8-33-9-7-13/h4-5,10,13,15,17-18,27H,6-9,11H2,1-3H3,(H,26,29,31)/t15?,17-,18+,34-/m1/s1
• InChIKey: HNUMXJDYYXJPRA-RZLLMGSVSA-N
• XLogP: 3.28
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.45
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide (CID 163210714) is (R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H](c1cc(Br)ccc1F)[C@H](F)CC1C(=O)NC(=O)N(C2CCOCC2)C1=O.

What is the InChIKey of (R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide?

The InChIKey is HNUMXJDYYXJPRA-RZLLMGSVSA-N. The full InChI is InChI=1S/C22H28BrF2N3O5S/c1-22(2,3)34(32)27-18(14-10-12(23)4-5-16(14)24)17(25)11-15-19(29)26-21(31)28(20(15)30)13-6-8-33-9-7-13/h4-5,10,13,15,17-18,27H,6-9,11H2,1-3H3,(H,26,29,31)/t15?,17-,18+,34-/m1/s1.

What are the key properties of (R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide?

(R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 564.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163210714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).