2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide

C28H25ClFN5O4S — CID 51348454

About 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide

2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide (PubChem CID 51348454) has the molecular formula C28H25ClFN5O4S and a molecular weight of 582.06 g/mol. Its IUPAC name is 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide
• PubChem CID: 51348454
• Molecular Formula: C28H25ClFN5O4S
• Molecular Weight: 582.06 g/mol
• Exact Mass: 581.13
• IUPAC Name: 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide
• SMILES: NS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C28H25ClFN5O4S/c29-24-14-21(5-8-27(24)38-16-18-2-1-3-20(30)12-18)35-28-23-13-19(4-7-25(23)33-17-34-28)26-9-6-22(39-26)15-32-10-11-40(31,36)37/h1-9,12-14,17,32H,10-11,15-16H2,(H2,31,36,37)(H,33,34,35)
• InChIKey: ZZKJYWJMKZJTKA-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 132.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.06
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide?

The IUPAC name of 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide (CID 51348454) is 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide.

What is the SMILES notation for 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide?

The canonical SMILES for 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide is NS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.

What is the InChIKey of 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide?

The InChIKey is ZZKJYWJMKZJTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O4S/c29-24-14-21(5-8-27(24)38-16-18-2-1-3-20(30)12-18)35-28-23-13-19(4-7-25(23)33-17-34-28)26-9-6-22(39-26)15-32-10-11-40(31,36)37/h1-9,12-14,17,32H,10-11,15-16H2,(H2,31,36,37)(H,33,34,35).

What are the key properties of 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide?

2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide has a molecular weight of 582.06 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide is sourced from PubChem (CID 51348454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).