N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide

C21H18ClFN4O5S3 — CID 135236599

About N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide (PubChem CID 135236599) has the molecular formula C21H18ClFN4O5S3 and a molecular weight of 557.05 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide
• PubChem CID: 135236599
• Molecular Formula: C21H18ClFN4O5S3
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.01
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NS(=O)(=O)C1CSS(=O)(=O)C1
• InChI: InChI=1S/C21H18ClFN4O5S3/c1-2-32-20-7-18-15(6-19(20)27-35(30,31)14-10-33-34(28,29)11-14)21(12(8-24)9-25-18)26-13-3-4-17(23)16(22)5-13/h3-7,9,14,27H,2,10-11H2,1H3,(H,25,26)
• InChIKey: LVFPOAZCQIWJQK-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 138.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide (CID 135236599) is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide is CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NS(=O)(=O)C1CSS(=O)(=O)C1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide?

The InChIKey is LVFPOAZCQIWJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O5S3/c1-2-32-20-7-18-15(6-19(20)27-35(30,31)14-10-33-34(28,29)11-14)21(12(8-24)9-25-18)26-13-3-4-17(23)16(22)5-13/h3-7,9,14,27H,2,10-11H2,1H3,(H,25,26).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide?

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide has a molecular weight of 557.05 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1,1-dioxodithiolane-4-sulfonamide is sourced from PubChem (CID 135236599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).