N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide

C26H24ClN5O4S2 — CID 155814228

About N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide

N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide (PubChem CID 155814228) has the molecular formula C26H24ClN5O4S2 and a molecular weight of 570.10 g/mol. Its IUPAC name is N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide
• PubChem CID: 155814228
• Molecular Formula: C26H24ClN5O4S2
• Molecular Weight: 570.10 g/mol
• Exact Mass: 569.10
• IUPAC Name: N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide
• SMILES: C/C(=N\NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H24ClN5O4S2/c1-17(19-8-10-20(27)11-9-19)30-31-24(33)16-37-26-29-23-5-3-2-4-22(23)25(34)32(26)15-14-18-6-12-21(13-7-18)38(28,35)36/h2-13H,14-16H2,1H3,(H,31,33)(H2,28,35,36)/b30-17+
• InChIKey: QUWHSUKQWXBVNJ-OCSSWDANSA-N
• XLogP: 3.57
• TPSA: 136.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.10
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide (CID 155814228) is N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide is C/C(=N\NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1.

What is the InChIKey of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide?

The InChIKey is QUWHSUKQWXBVNJ-OCSSWDANSA-N. The full InChI is InChI=1S/C26H24ClN5O4S2/c1-17(19-8-10-20(27)11-9-19)30-31-24(33)16-37-26-29-23-5-3-2-4-22(23)25(34)32(26)15-14-18-6-12-21(13-7-18)38(28,35)36/h2-13H,14-16H2,1H3,(H,31,33)(H2,28,35,36)/b30-17+.

What are the key properties of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide?

N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide has a molecular weight of 570.10 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 155814228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).