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

C30H32ClFN4O4S3 — CID 135236859

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

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide (PubChem CID 135236859) has the molecular formula C30H32ClFN4O4S3 and a molecular weight of 663.26 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide
• PubChem CID: 135236859
• Molecular Formula: C30H32ClFN4O4S3
• Molecular Weight: 663.26 g/mol
• Exact Mass: 662.13
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide
• SMILES: CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NS(=O)(=O)CCCCC1CCSS1
• InChI: InChI=1S/C30H32ClFN4O4S3/c1-2-39-29-17-26-24(16-27(29)36-43(37,38)13-4-3-8-23-11-12-41-42-23)30(34-19-33-26)35-22-9-10-28(25(31)15-22)40-18-20-6-5-7-21(32)14-20/h5-7,9-10,14-17,19,23,36H,2-4,8,11-13,18H2,1H3,(H,33,34,35)
• InChIKey: LFXGMMNEGYRSMU-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.26
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide (CID 135236859) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide.

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

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide is CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NS(=O)(=O)CCCCC1CCSS1.

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

The InChIKey is LFXGMMNEGYRSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O4S3/c1-2-39-29-17-26-24(16-27(29)36-43(37,38)13-4-3-8-23-11-12-41-42-23)30(34-19-33-26)35-22-9-10-28(25(31)15-22)40-18-20-6-5-7-21(32)14-20/h5-7,9-10,14-17,19,23,36H,2-4,8,11-13,18H2,1H3,(H,33,34,35).

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

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide has a molecular weight of 663.26 g/mol, XLogP of 8.21, 14 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-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-4-(dithiolan-3-yl)butane-1-sulfonamide is sourced from PubChem (CID 135236859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).