4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide

C29H24ClN3O5S — CID 98056557

About 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide

4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide (PubChem CID 98056557) has the molecular formula C29H24ClN3O5S and a molecular weight of 562.05 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
• PubChem CID: 98056557
• Molecular Formula: C29H24ClN3O5S
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.11
• IUPAC Name: 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
• SMILES: Cc1c(Cl)cccc1N(Cc1ccc(C(=O)N/N=C\c2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H24ClN3O5S/c1-20-25(30)8-5-9-26(20)33(39(35,36)24-6-3-2-4-7-24)18-21-10-13-23(14-11-21)29(34)32-31-17-22-12-15-27-28(16-22)38-19-37-27/h2-17H,18-19H2,1H3,(H,32,34)/b31-17-
• InChIKey: NYDZOQNXTWPEKX-LJUMEUDFSA-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 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide?

The IUPAC name of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide (CID 98056557) is 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide.

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

The canonical SMILES for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide is Cc1c(Cl)cccc1N(Cc1ccc(C(=O)N/N=C\c2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccccc1.

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

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

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

4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]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 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide is sourced from PubChem (CID 98056557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).