N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide

C18H16F3IN4O4S — CID 140593050

About N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide

N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide (PubChem CID 140593050) has the molecular formula C18H16F3IN4O4S and a molecular weight of 568.32 g/mol. Its IUPAC name is N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide
• PubChem CID: 140593050
• Molecular Formula: C18H16F3IN4O4S
• Molecular Weight: 568.32 g/mol
• Exact Mass: 567.99
• IUPAC Name: N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide
• SMILES: COc1cc2ncnc(NC(C)(ONS(=O)(=O)c3ccccc3)C(F)(F)F)c2cc1I
• InChI: InChI=1S/C18H16F3IN4O4S/c1-17(18(19,20)21,30-26-31(27,28)11-6-4-3-5-7-11)25-16-12-8-13(22)15(29-2)9-14(12)23-10-24-16/h3-10,26H,1-2H3,(H,23,24,25)
• InChIKey: SIBRVCINGUGGNV-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.32
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide?

The IUPAC name of N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide (CID 140593050) is N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide.

What is the SMILES notation for N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide?

The canonical SMILES for N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide is COc1cc2ncnc(NC(C)(ONS(=O)(=O)c3ccccc3)C(F)(F)F)c2cc1I.

What is the InChIKey of N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide?

The InChIKey is SIBRVCINGUGGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3IN4O4S/c1-17(18(19,20)21,30-26-31(27,28)11-6-4-3-5-7-11)25-16-12-8-13(22)15(29-2)9-14(12)23-10-24-16/h3-10,26H,1-2H3,(H,23,24,25).

What are the key properties of N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide?

N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide has a molecular weight of 568.32 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide is sourced from PubChem (CID 140593050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).