(4aR)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide

C27H26ClF3N4O4S2 — CID 163783630

About (4aR)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide

(4aR)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide (PubChem CID 163783630) has the molecular formula C27H26ClF3N4O4S2 and a molecular weight of 627.11 g/mol. Its IUPAC name is (4aR)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide.

Molecular Properties

• Compound Name: (4aR)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide
• PubChem CID: 163783630
• Molecular Formula: C27H26ClF3N4O4S2
• Molecular Weight: 627.11 g/mol
• Exact Mass: 626.10
• IUPAC Name: (4aR)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@@H]3CN(S(N)(=O)=O)CCN3c3ccc(/C=C/c4c(Cl)cccc4C(F)(F)F)cc32)c1
• InChI: InChI=1S/C27H26ClF3N4O4S2/c1-18-4-2-5-21(14-18)40(36,37)35-17-20-16-33(41(32,38)39)12-13-34(20)25-11-9-19(15-26(25)35)8-10-22-23(27(29,30)31)6-3-7-24(22)28/h2-11,14-15,20H,12-13,16-17H2,1H3,(H2,32,38,39)/b10-8+/t20-/m0/s1
• InChIKey: MQSISNVKNQKYQB-MFUYTVRRSA-N
• XLogP: 4.74
• TPSA: 104.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.11
LogP ≤ 5	4.74
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 (4aR)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide?

The IUPAC name of (4aR)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide (CID 163783630) is (4aR)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide.

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

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

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

The InChIKey is MQSISNVKNQKYQB-MFUYTVRRSA-N. The full InChI is InChI=1S/C27H26ClF3N4O4S2/c1-18-4-2-5-21(14-18)40(36,37)35-17-20-16-33(41(32,38)39)12-13-34(20)25-11-9-19(15-26(25)35)8-10-22-23(27(29,30)31)6-3-7-24(22)28/h2-11,14-15,20H,12-13,16-17H2,1H3,(H2,32,38,39)/b10-8+/t20-/m0/s1.

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

(4aR)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide has a molecular weight of 627.11 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-sulfonamide is sourced from PubChem (CID 163783630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).