(3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline

C25H20F6N2O3S — CID 155021247

About (3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline

(3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (PubChem CID 155021247) has the molecular formula C25H20F6N2O3S and a molecular weight of 542.50 g/mol. Its IUPAC name is (3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.

Molecular Properties

• Compound Name: (3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
• PubChem CID: 155021247
• Molecular Formula: C25H20F6N2O3S
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.11
• IUPAC Name: (3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
• SMILES: O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CCCN2c2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
• InChI: InChI=1S/C25H20F6N2O3S/c26-18-9-16(10-20(13-18)36-24(27)28)15-6-7-22-23(11-15)33(14-19-4-2-8-32(19)22)37(34,35)21-5-1-3-17(12-21)25(29,30)31/h1,3,5-7,9-13,19,24H,2,4,8,14H2/t19-/m0/s1
• InChIKey: KIKTVBSQRSSSMH-IBGZPJMESA-N
• XLogP: 6.29
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?

The IUPAC name of (3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (CID 155021247) is (3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.

What is the SMILES notation for (3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?

The canonical SMILES for (3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CCCN2c2ccc(-c3cc(F)cc(OC(F)F)c3)cc21.

What is the InChIKey of (3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?

The InChIKey is KIKTVBSQRSSSMH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20F6N2O3S/c26-18-9-16(10-20(13-18)36-24(27)28)15-6-7-22-23(11-15)33(14-19-4-2-8-32(19)22)37(34,35)21-5-1-3-17(12-21)25(29,30)31/h1,3,5-7,9-13,19,24H,2,4,8,14H2/t19-/m0/s1.

What are the key properties of (3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?

(3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline has a molecular weight of 542.50 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 155021247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).