[[(1S,2R)-1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-tert-butyl-oxidosulfanium

C22H28BrF2N3O5S — CID 175202383

About [[(1S,2R)-1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-tert-butyl-oxidosulfanium

[[(1S,2R)-1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 175202383) has the molecular formula C22H28BrF2N3O5S and a molecular weight of 564.45 g/mol. Its IUPAC name is [[(1S,2R)-1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[(1S,2R)-1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-tert-butyl-oxidosulfanium
• PubChem CID: 175202383
• Molecular Formula: C22H28BrF2N3O5S
• Molecular Weight: 564.45 g/mol
• Exact Mass: 563.09
• IUPAC Name: [[(1S,2R)-1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-tert-butyl-oxidosulfanium
• SMILES: CC(C)(C)[S+]([O-])N[C@@H](c1ccc(Br)cc1F)[C@H](F)C[C@@H]1C(=O)NC(=O)N(C2CCOCC2)C1=O
• InChI: InChI=1S/C22H28BrF2N3O5S/c1-22(2,3)34(32)27-18(14-5-4-12(23)10-16(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: RRZUOYFKBHSFJZ-IRMNZBFRSA-N
• XLogP: 3.28
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• 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	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(1S,2R)-1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-tert-butyl-oxidosulfanium (CID 175202383) is [[(1S,2R)-1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-tert-butyl-oxidosulfanium.

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

The canonical SMILES for [[(1S,2R)-1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H](c1ccc(Br)cc1F)[C@H](F)C[C@@H]1C(=O)NC(=O)N(C2CCOCC2)C1=O.

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

The InChIKey is RRZUOYFKBHSFJZ-IRMNZBFRSA-N. The full InChI is InChI=1S/C22H28BrF2N3O5S/c1-22(2,3)34(32)27-18(14-5-4-12(23)10-16(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 [[(1S,2R)-1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-tert-butyl-oxidosulfanium?

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

Where does this data come from?

All data for [[(1S,2R)-1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175202383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).