4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide

C25H24ClN3O5S — CID 43881056

About 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide (PubChem CID 43881056) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide
• PubChem CID: 43881056
• Molecular Formula: C25H24ClN3O5S
• Molecular Weight: 514.00 g/mol
• Exact Mass: 513.11
• IUPAC Name: 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide
• SMILES: C/C(=N\NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H24ClN3O5S/c1-17(19-9-12-23-24(15-19)34-14-13-33-23)27-28-25(30)18-7-10-21(11-8-18)29(35(2,31)32)16-20-5-3-4-6-22(20)26/h3-12,15H,13-14,16H2,1-2H3,(H,28,30)/b27-17+
• InChIKey: XZCNPKVQXLEBEI-WPWMEQJKSA-N
• XLogP: 4.23
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.00
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide?

The IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide (CID 43881056) is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide.

What is the SMILES notation for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide?

The canonical SMILES for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide?

The InChIKey is XZCNPKVQXLEBEI-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-17(19-9-12-23-24(15-19)34-14-13-33-23)27-28-25(30)18-7-10-21(11-8-18)29(35(2,31)32)16-20-5-3-4-6-22(20)26/h3-12,15H,13-14,16H2,1-2H3,(H,28,30)/b27-17+.

What are the key properties of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide?

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide has a molecular weight of 514.00 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]benzamide is sourced from PubChem (CID 43881056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).