N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide

C23H19Cl2N3O5S — CID 5442791

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 5442791) has the molecular formula C23H19Cl2N3O5S and a molecular weight of 520.39 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
• PubChem CID: 5442791
• Molecular Formula: C23H19Cl2N3O5S
• Molecular Weight: 520.39 g/mol
• Exact Mass: 519.04
• IUPAC Name: N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
• SMILES: CS(=O)(=O)N(Cc1ccc(C(=O)N/N=C\c2ccc3c(c2)OCO3)cc1)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C23H19Cl2N3O5S/c1-34(30,31)28(19-4-2-3-18(24)22(19)25)13-15-5-8-17(9-6-15)23(29)27-26-12-16-7-10-20-21(11-16)33-14-32-20/h2-12H,13-14H2,1H3,(H,27,29)/b26-12-
• InChIKey: IMNUYUPYOVPNNO-ZRGSRPPYSA-N
• XLogP: 4.45
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	4.45
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-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide?

The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide (CID 5442791) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide.

What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide?

The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide is CS(=O)(=O)N(Cc1ccc(C(=O)N/N=C\c2ccc3c(c2)OCO3)cc1)c1cccc(Cl)c1Cl.

What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide?

The InChIKey is IMNUYUPYOVPNNO-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O5S/c1-34(30,31)28(19-4-2-3-18(24)22(19)25)13-15-5-8-17(9-6-15)23(29)27-26-12-16-7-10-20-21(11-16)33-14-32-20/h2-12H,13-14H2,1H3,(H,27,29)/b26-12-.

What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide?

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 520.39 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 5442791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).