[7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate

C27H25ClF3NO5S2 — CID 123267269

About [7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate

[7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate (PubChem CID 123267269) has the molecular formula C27H25ClF3NO5S2 and a molecular weight of 600.08 g/mol. Its IUPAC name is [7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: [7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate
• PubChem CID: 123267269
• Molecular Formula: C27H25ClF3NO5S2
• Molecular Weight: 600.08 g/mol
• Exact Mass: 599.08
• IUPAC Name: [7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate
• SMILES: CC(=Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(C)(F)F)c1)CC(OS(C)(=O)=O)C2)c1c(F)cccc1Cl
• InChI: InChI=1S/C27H25ClF3NO5S2/c1-17(26-23(28)8-5-9-24(26)29)12-18-10-11-19-14-21(37-38(3,33)34)16-32(25(19)13-18)39(35,36)22-7-4-6-20(15-22)27(2,30)31/h4-13,15,21H,14,16H2,1-3H3
• InChIKey: CDMIOWYQZROWLB-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.08
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate?

The IUPAC name of [7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate (CID 123267269) is [7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate.

What is the SMILES notation for [7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate?

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

What is the InChIKey of [7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate?

The InChIKey is CDMIOWYQZROWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3NO5S2/c1-17(26-23(28)8-5-9-24(26)29)12-18-10-11-19-14-21(37-38(3,33)34)16-32(25(19)13-18)39(35,36)22-7-4-6-20(15-22)27(2,30)31/h4-13,15,21H,14,16H2,1-3H3.

What are the key properties of [7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate?

[7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate has a molecular weight of 600.08 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate is sourced from PubChem (CID 123267269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).