2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline

C24H17F4N3O3S — CID 89421821

About 2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline

2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline (PubChem CID 89421821) has the molecular formula C24H17F4N3O3S and a molecular weight of 503.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
• PubChem CID: 89421821
• Molecular Formula: C24H17F4N3O3S
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.09
• IUPAC Name: 2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
• SMILES: O=C(c1ccc2ncc(-c3ccc(F)cc3)nc2c1)c1c(F)c(F)cc(CCCNS(=O)O)c1F
• InChI: InChI=1S/C24H17F4N3O3S/c25-16-6-3-13(4-7-16)20-12-29-18-8-5-15(11-19(18)31-20)24(32)21-22(27)14(10-17(26)23(21)28)2-1-9-30-35(33)34/h3-8,10-12,30H,1-2,9H2,(H,33,34)
• InChIKey: LCZJQRPWTNJZGR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline?

The IUPAC name of 2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline (CID 89421821) is 2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline.

What is the SMILES notation for 2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline?

The canonical SMILES for 2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline is O=C(c1ccc2ncc(-c3ccc(F)cc3)nc2c1)c1c(F)c(F)cc(CCCNS(=O)O)c1F.

What is the InChIKey of 2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline?

The InChIKey is LCZJQRPWTNJZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O3S/c25-16-6-3-13(4-7-16)20-12-29-18-8-5-15(11-19(18)31-20)24(32)21-22(27)14(10-17(26)23(21)28)2-1-9-30-35(33)34/h3-8,10-12,30H,1-2,9H2,(H,33,34).

What are the key properties of 2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline?

2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline has a molecular weight of 503.48 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline is sourced from PubChem (CID 89421821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).