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

C29H27ClFN5O4S — CID 51348752

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

2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-N-methylethanesulfonamide (PubChem CID 51348752) has the molecular formula C29H27ClFN5O4S and a molecular weight of 596.08 g/mol. Its IUPAC name is 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-N-methylethanesulfonamide.

Molecular Properties

• Compound Name: 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-N-methylethanesulfonamide
• PubChem CID: 51348752
• Molecular Formula: C29H27ClFN5O4S
• Molecular Weight: 596.08 g/mol
• Exact Mass: 595.15
• IUPAC Name: 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-N-methylethanesulfonamide
• SMILES: CNS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C29H27ClFN5O4S/c1-32-41(37,38)12-11-33-16-23-7-10-27(40-23)20-5-8-26-24(14-20)29(35-18-34-26)36-22-6-9-28(25(30)15-22)39-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32-33H,11-12,16-17H2,1H3,(H,34,35,36)
• InChIKey: SUSUDACYYZSROJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 118.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.08
LogP ≤ 5	5.64
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]-N-methylethanesulfonamide?

The IUPAC name of 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-N-methylethanesulfonamide (CID 51348752) is 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-N-methylethanesulfonamide.

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

The canonical SMILES for 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-N-methylethanesulfonamide is CNS(=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]-N-methylethanesulfonamide?

The InChIKey is SUSUDACYYZSROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O4S/c1-32-41(37,38)12-11-33-16-23-7-10-27(40-23)20-5-8-26-24(14-20)29(35-18-34-26)36-22-6-9-28(25(30)15-22)39-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32-33H,11-12,16-17H2,1H3,(H,34,35,36).

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

2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-N-methylethanesulfonamide has a molecular weight of 596.08 g/mol, XLogP of 5.64, 12 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]-N-methylethanesulfonamide is sourced from PubChem (CID 51348752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).