2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide

C24H24ClN3O6S — CID 51345504

About 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide

2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 51345504) has the molecular formula C24H24ClN3O6S and a molecular weight of 517.99 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
• PubChem CID: 51345504
• Molecular Formula: C24H24ClN3O6S
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.11
• IUPAC Name: 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(C)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H24ClN3O6S/c1-16-4-7-18(8-5-16)14-26-24(29)15-27(22-12-19(25)9-11-23(22)34-3)35(32,33)20-10-6-17(2)21(13-20)28(30)31/h4-13H,14-15H2,1-3H3,(H,26,29)
• InChIKey: AMMUAZWTAVLAAN-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide?

The IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide (CID 51345504) is 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide.

What is the SMILES notation for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide?

The canonical SMILES for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide is COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(C)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide?

The InChIKey is AMMUAZWTAVLAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O6S/c1-16-4-7-18(8-5-16)14-26-24(29)15-27(22-12-19(25)9-11-23(22)34-3)35(32,33)20-10-6-17(2)21(13-20)28(30)31/h4-13H,14-15H2,1-3H3,(H,26,29).

What are the key properties of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide?

2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 517.99 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 51345504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).