N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide

C27H26ClFN4O6S3 — CID 135236823

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide (PubChem CID 135236823) has the molecular formula C27H26ClFN4O6S3 and a molecular weight of 653.18 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide
• PubChem CID: 135236823
• Molecular Formula: C27H26ClFN4O6S3
• Molecular Weight: 653.18 g/mol
• Exact Mass: 652.07
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide
• SMILES: CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NS(=O)(=O)CC1CCSS1(=O)=O
• InChI: InChI=1S/C27H26ClFN4O6S3/c1-2-38-26-13-23-21(12-24(26)33-41(34,35)15-20-8-9-40-42(20,36)37)27(31-16-30-23)32-19-6-7-25(22(28)11-19)39-14-17-4-3-5-18(29)10-17/h3-7,10-13,16,20,33H,2,8-9,14-15H2,1H3,(H,30,31,32)
• InChIKey: SDNNBMQPRZWYBP-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 136.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.18
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide (CID 135236823) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide is CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NS(=O)(=O)CC1CCSS1(=O)=O.

What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide?

The InChIKey is SDNNBMQPRZWYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O6S3/c1-2-38-26-13-23-21(12-24(26)33-41(34,35)15-20-8-9-40-42(20,36)37)27(31-16-30-23)32-19-6-7-25(22(28)11-19)39-14-17-4-3-5-18(29)10-17/h3-7,10-13,16,20,33H,2,8-9,14-15H2,1H3,(H,30,31,32).

What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide?

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide has a molecular weight of 653.18 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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]-1-(2,2-dioxodithiolan-3-yl)methanesulfonamide is sourced from PubChem (CID 135236823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).