methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate

C31H30ClF4N3O4S — CID 162694786

About methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate

methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate (PubChem CID 162694786) has the molecular formula C31H30ClF4N3O4S and a molecular weight of 652.11 g/mol. Its IUPAC name is methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate
• PubChem CID: 162694786
• Molecular Formula: C31H30ClF4N3O4S
• Molecular Weight: 652.11 g/mol
• Exact Mass: 651.16
• IUPAC Name: methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate
• SMILES: COC(=O)[C@H](C)N1CCN2c3ccc(/C=C(\C)c4c(F)cccc4Cl)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1
• InChI: InChI=1S/C31H30ClF4N3O4S/c1-19(29-25(32)8-5-9-26(29)33)14-21-10-11-27-28(15-21)39(44(41,42)24-7-4-6-22(16-24)31(34,35)36)18-23-17-37(12-13-38(23)27)20(2)30(40)43-3/h4-11,14-16,20,23H,12-13,17-18H2,1-3H3/b19-14+/t20-,23-/m0/s1
• InChIKey: QDUGMJWRJYUPIS-WLIHBRIUSA-N
• XLogP: 6.32
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.11
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate (CID 162694786) is methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate is COC(=O)[C@H](C)N1CCN2c3ccc(/C=C(\C)c4c(F)cccc4Cl)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1.

What is the InChIKey of methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate?

The InChIKey is QDUGMJWRJYUPIS-WLIHBRIUSA-N. The full InChI is InChI=1S/C31H30ClF4N3O4S/c1-19(29-25(32)8-5-9-26(29)33)14-21-10-11-27-28(15-21)39(44(41,42)24-7-4-6-22(16-24)31(34,35)36)18-23-17-37(12-13-38(23)27)20(2)30(40)43-3/h4-11,14-16,20,23H,12-13,17-18H2,1-3H3/b19-14+/t20-,23-/m0/s1.

What are the key properties of methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate?

methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate has a molecular weight of 652.11 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate is sourced from PubChem (CID 162694786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).