N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide

C23H26ClFN4O3S3 — CID 135236542

About N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide

N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide (PubChem CID 135236542) has the molecular formula C23H26ClFN4O3S3 and a molecular weight of 557.14 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide
• PubChem CID: 135236542
• Molecular Formula: C23H26ClFN4O3S3
• Molecular Weight: 557.14 g/mol
• Exact Mass: 556.08
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide
• SMILES: CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NS(=O)(=O)CCCCC1CCSS1
• InChI: InChI=1S/C23H26ClFN4O3S3/c1-2-32-22-13-20-17(23(27-14-26-20)28-15-6-7-19(25)18(24)11-15)12-21(22)29-35(30,31)10-4-3-5-16-8-9-33-34-16/h6-7,11-14,16,29H,2-5,8-10H2,1H3,(H,26,27,28)
• InChIKey: ZOMQMYGMZOIIFY-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.14
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide (CID 135236542) is N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NS(=O)(=O)CCCCC1CCSS1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide?

The InChIKey is ZOMQMYGMZOIIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3S3/c1-2-32-22-13-20-17(23(27-14-26-20)28-15-6-7-19(25)18(24)11-15)12-21(22)29-35(30,31)10-4-3-5-16-8-9-33-34-16/h6-7,11-14,16,29H,2-5,8-10H2,1H3,(H,26,27,28).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide?

N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide has a molecular weight of 557.14 g/mol, XLogP of 6.63, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide is sourced from PubChem (CID 135236542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).