N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide

C29H24ClN3O5S — CID 43878926

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 43878926) has the molecular formula C29H24ClN3O5S and a molecular weight of 562.05 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 43878926
• Molecular Formula: C29H24ClN3O5S
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.11
• IUPAC Name: N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C29H24ClN3O5S/c1-20-6-13-24(14-7-20)39(35,36)33(18-21-8-11-23(30)12-9-21)26-5-3-2-4-25(26)29(34)32-31-17-22-10-15-27-28(16-22)38-19-37-27/h2-17H,18-19H2,1H3,(H,32,34)/b31-17+
• InChIKey: HUAQLYLJGCTNCM-KBVAKVRCSA-N
• XLogP: 5.54
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	5.54
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 N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide (CID 43878926) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?

The InChIKey is HUAQLYLJGCTNCM-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H24ClN3O5S/c1-20-6-13-24(14-7-20)39(35,36)33(18-21-8-11-23(30)12-9-21)26-5-3-2-4-25(26)29(34)32-31-17-22-10-15-27-28(16-22)38-19-37-27/h2-17H,18-19H2,1H3,(H,32,34)/b31-17+.

What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 562.05 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 43878926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).