2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide

C29H28ClF3N4O3S — CID 163810963

About 2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide

2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide (PubChem CID 163810963) has the molecular formula C29H28ClF3N4O3S and a molecular weight of 605.08 g/mol. Its IUPAC name is 2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide
• PubChem CID: 163810963
• Molecular Formula: C29H28ClF3N4O3S
• Molecular Weight: 605.08 g/mol
• Exact Mass: 604.15
• IUPAC Name: 2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@@H]3CN(CC(N)=O)CCN3c3ccc(/C=C/c4c(Cl)cccc4C(F)(F)F)cc32)c1
• InChI: InChI=1S/C29H28ClF3N4O3S/c1-19-4-2-5-22(14-19)41(39,40)37-17-21-16-35(18-28(34)38)12-13-36(21)26-11-9-20(15-27(26)37)8-10-23-24(29(31,32)33)6-3-7-25(23)30/h2-11,14-15,21H,12-13,16-18H2,1H3,(H2,34,38)/b10-8+/t21-/m0/s1
• InChIKey: BWQXCDRRKLSDRZ-DJGBTNNQSA-N
• XLogP: 5.02
• TPSA: 86.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.08
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide?

The IUPAC name of 2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide (CID 163810963) is 2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide.

What is the SMILES notation for 2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide?

The canonical SMILES for 2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide is Cc1cccc(S(=O)(=O)N2C[C@@H]3CN(CC(N)=O)CCN3c3ccc(/C=C/c4c(Cl)cccc4C(F)(F)F)cc32)c1.

What is the InChIKey of 2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide?

The InChIKey is BWQXCDRRKLSDRZ-DJGBTNNQSA-N. The full InChI is InChI=1S/C29H28ClF3N4O3S/c1-19-4-2-5-22(14-19)41(39,40)37-17-21-16-35(18-28(34)38)12-13-36(21)26-11-9-20(15-27(26)37)8-10-23-24(29(31,32)33)6-3-7-25(23)30/h2-11,14-15,21H,12-13,16-18H2,1H3,(H2,34,38)/b10-8+/t21-/m0/s1.

What are the key properties of 2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide?

2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide has a molecular weight of 605.08 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetamide is sourced from PubChem (CID 163810963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).