butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate

C23H25BrF3N3O4S — CID 156901736

About butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate

butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate (PubChem CID 156901736) has the molecular formula C23H25BrF3N3O4S and a molecular weight of 576.44 g/mol. Its IUPAC name is butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate.

Molecular Properties

• Compound Name: butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
• PubChem CID: 156901736
• Molecular Formula: C23H25BrF3N3O4S
• Molecular Weight: 576.44 g/mol
• Exact Mass: 575.07
• IUPAC Name: butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
• SMILES: CCCCOC(=O)N1CCN2c3ccc(Br)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1
• InChI: InChI=1S/C23H25BrF3N3O4S/c1-2-3-11-34-22(31)28-9-10-29-18(14-28)15-30(21-13-17(24)7-8-20(21)29)35(32,33)19-6-4-5-16(12-19)23(25,26)27/h4-8,12-13,18H,2-3,9-11,14-15H2,1H3/t18-/m0/s1
• InChIKey: XJUQHMGHPVLJPD-SFHVURJKSA-N
• XLogP: 5.10
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.44
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?

The IUPAC name of butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate (CID 156901736) is butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate.

What is the SMILES notation for butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?

The canonical SMILES for butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate is CCCCOC(=O)N1CCN2c3ccc(Br)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1.

What is the InChIKey of butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?

The InChIKey is XJUQHMGHPVLJPD-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25BrF3N3O4S/c1-2-3-11-34-22(31)28-9-10-29-18(14-28)15-30(21-13-17(24)7-8-20(21)29)35(32,33)19-6-4-5-16(12-19)23(25,26)27/h4-8,12-13,18H,2-3,9-11,14-15H2,1H3/t18-/m0/s1.

What are the key properties of butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?

butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate has a molecular weight of 576.44 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 156901736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).