2-(3,4-dichloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide

C23H21Cl2N3O6S — CID 4989324

About 2-(3,4-dichloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide

2-(3,4-dichloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 4989324) has the molecular formula C23H21Cl2N3O6S and a molecular weight of 538.41 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dichloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
• PubChem CID: 4989324
• Molecular Formula: C23H21Cl2N3O6S
• Molecular Weight: 538.41 g/mol
• Exact Mass: 537.05
• IUPAC Name: 2-(3,4-dichloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
• SMILES: COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1C)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H21Cl2N3O6S/c1-14-7-10-21(34-3)22(11-14)35(32,33)27(16-8-9-17(24)18(25)12-16)13-23(29)26-19-5-4-6-20(15(19)2)28(30)31/h4-12H,13H2,1-3H3,(H,26,29)
• InChIKey: COVOLFYCDYPVSC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.41
LogP ≤ 5	5.36
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-(3,4-dichloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide?

The IUPAC name of 2-(3,4-dichloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide (CID 4989324) is 2-(3,4-dichloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-(3,4-dichloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1C)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is COVOLFYCDYPVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O6S/c1-14-7-10-21(34-3)22(11-14)35(32,33)27(16-8-9-17(24)18(25)12-16)13-23(29)26-19-5-4-6-20(15(19)2)28(30)31/h4-12H,13H2,1-3H3,(H,26,29).

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

2-(3,4-dichloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 538.41 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 4989324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).