2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione

C27H18F2N2O6S2 — CID 134257399

About 2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione

2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione (PubChem CID 134257399) has the molecular formula C27H18F2N2O6S2 and a molecular weight of 568.58 g/mol. Its IUPAC name is 2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione.

Molecular Properties

• Compound Name: 2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
• PubChem CID: 134257399
• Molecular Formula: C27H18F2N2O6S2
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.06
• IUPAC Name: 2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
• SMILES: O=C1c2ccccc2C(=O)c2nc(CS(=O)(=O)c3ccccc3F)c(CS(=O)(=O)C3=C(F)C=CCC=C3)nc21
• InChI: InChI=1S/C27H18F2N2O6S2/c28-18-10-2-1-3-12-22(18)38(34,35)14-20-21(15-39(36,37)23-13-7-6-11-19(23)29)31-25-24(30-20)26(32)16-8-4-5-9-17(16)27(25)33/h2-13H,1,14-15H2
• InChIKey: ZLFVZEOBBWZPHT-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 128.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?

The IUPAC name of 2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione (CID 134257399) is 2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione.

What is the SMILES notation for 2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?

The canonical SMILES for 2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione is O=C1c2ccccc2C(=O)c2nc(CS(=O)(=O)c3ccccc3F)c(CS(=O)(=O)C3=C(F)C=CCC=C3)nc21.

What is the InChIKey of 2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?

The InChIKey is ZLFVZEOBBWZPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N2O6S2/c28-18-10-2-1-3-12-22(18)38(34,35)14-20-21(15-39(36,37)23-13-7-6-11-19(23)29)31-25-24(30-20)26(32)16-8-4-5-9-17(16)27(25)33/h2-13H,1,14-15H2.

What are the key properties of 2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?

2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione has a molecular weight of 568.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorocyclohepta-1,3,6-trien-1-yl)sulfonylmethyl]-3-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione is sourced from PubChem (CID 134257399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).