3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

C25H19ClF4N4O2S — CID 129278603

About 3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 129278603) has the molecular formula C25H19ClF4N4O2S and a molecular weight of 550.97 g/mol. Its IUPAC name is 3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

• Compound Name: 3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
• PubChem CID: 129278603
• Molecular Formula: C25H19ClF4N4O2S
• Molecular Weight: 550.97 g/mol
• Exact Mass: 550.09
• IUPAC Name: 3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
• SMILES: CC(=Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(N=[N+]=[N-])C2)c1c(F)cccc1Cl
• InChI: InChI=1S/C25H19ClF4N4O2S/c1-15(24-21(26)6-3-7-22(24)27)10-16-8-9-17-12-19(32-33-31)14-34(23(17)11-16)37(35,36)20-5-2-4-18(13-20)25(28,29)30/h2-11,13,19H,12,14H2,1H3
• InChIKey: RQONDYZTZKZWNM-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 86.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.97
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?

The IUPAC name of 3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (CID 129278603) is 3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

What is the SMILES notation for 3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?

The canonical SMILES for 3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is CC(=Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(N=[N+]=[N-])C2)c1c(F)cccc1Cl.

What is the InChIKey of 3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?

The InChIKey is RQONDYZTZKZWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N4O2S/c1-15(24-21(26)6-3-7-22(24)27)10-16-8-9-17-12-19(32-33-31)14-34(23(17)11-16)37(35,36)20-5-2-4-18(13-20)25(28,29)30/h2-11,13,19H,12,14H2,1H3.

What are the key properties of 3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?

3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 550.97 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azido-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 129278603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).