[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C30H25ClN2O5S — CID 6519898

About [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 6519898) has the molecular formula C30H25ClN2O5S and a molecular weight of 561.06 g/mol. Its IUPAC name is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 6519898
• Molecular Formula: C30H25ClN2O5S
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.12
• IUPAC Name: [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: Cc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1
• InChI: InChI=1S/C30H25ClN2O5S/c1-18-7-9-19(10-8-18)15-20-11-13-23-28(22-5-3-4-6-25(22)33-29(20)23)30(35)38-17-27(34)32-26-16-21(39(2,36)37)12-14-24(26)31/h3-10,12,14-16H,11,13,17H2,1-2H3,(H,32,34)/b20-15+
• InChIKey: PNEKCYUSDIWOCE-HMMYKYKNSA-N
• XLogP: 5.88
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 6519898) is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is Cc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1.

What is the InChIKey of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is PNEKCYUSDIWOCE-HMMYKYKNSA-N. The full InChI is InChI=1S/C30H25ClN2O5S/c1-18-7-9-19(10-8-18)15-20-11-13-23-28(22-5-3-4-6-25(22)33-29(20)23)30(35)38-17-27(34)32-26-16-21(39(2,36)37)12-14-24(26)31/h3-10,12,14-16H,11,13,17H2,1-2H3,(H,32,34)/b20-15+.

What are the key properties of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 561.06 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 6519898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).