4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide

C29H25ClN4O6S — CID 98090582

About 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide (PubChem CID 98090582) has the molecular formula C29H25ClN4O6S and a molecular weight of 593.06 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
• PubChem CID: 98090582
• Molecular Formula: C29H25ClN4O6S
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.12
• IUPAC Name: 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
• SMILES: COc1ccc(/C=N\NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H25ClN4O6S/c1-20-8-14-24(30)17-26(20)33(41(38,39)25-6-4-3-5-7-25)19-21-9-12-23(13-10-21)29(35)32-31-18-22-11-15-28(40-2)27(16-22)34(36)37/h3-18H,19H2,1-2H3,(H,32,35)/b31-18-
• InChIKey: VYRCOQSTCQCFNJ-MNBJERMJSA-N
• XLogP: 5.72
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide?

The IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide (CID 98090582) is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide.

What is the SMILES notation for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide?

The canonical SMILES for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide is COc1ccc(/C=N\NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide?

The InChIKey is VYRCOQSTCQCFNJ-MNBJERMJSA-N. The full InChI is InChI=1S/C29H25ClN4O6S/c1-20-8-14-24(30)17-26(20)33(41(38,39)25-6-4-3-5-7-25)19-21-9-12-23(13-10-21)29(35)32-31-18-22-11-15-28(40-2)27(16-22)34(36)37/h3-18H,19H2,1-2H3,(H,32,35)/b31-18-.

What are the key properties of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide?

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 593.06 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 98090582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).