1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide

C22H23Cl2N3O5S — CID 141384497

About 1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide

1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide (PubChem CID 141384497) has the molecular formula C22H23Cl2N3O5S and a molecular weight of 512.42 g/mol. Its IUPAC name is 1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide
• PubChem CID: 141384497
• Molecular Formula: C22H23Cl2N3O5S
• Molecular Weight: 512.42 g/mol
• Exact Mass: 511.07
• IUPAC Name: 1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide
• SMILES: CSCC(C)(C)NC(=O)c1c(C(=O)Nc2cc(C(=O)C(Cl)Cl)ccc2C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H23Cl2N3O5S/c1-12-8-9-13(18(28)19(23)24)10-15(12)25-20(29)14-6-5-7-16(27(31)32)17(14)21(30)26-22(2,3)11-33-4/h5-10,19H,11H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: OSTOSLBMSAHIHX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 118.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide?

The IUPAC name of 1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide (CID 141384497) is 1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide.

What is the SMILES notation for 1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide?

The canonical SMILES for 1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide is CSCC(C)(C)NC(=O)c1c(C(=O)Nc2cc(C(=O)C(Cl)Cl)ccc2C)cccc1[N+](=O)[O-].

What is the InChIKey of 1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide?

The InChIKey is OSTOSLBMSAHIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O5S/c1-12-8-9-13(18(28)19(23)24)10-15(12)25-20(29)14-6-5-7-16(27(31)32)17(14)21(30)26-22(2,3)11-33-4/h5-10,19H,11H2,1-4H3,(H,25,29)(H,26,30).

What are the key properties of 1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide?

1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide has a molecular weight of 512.42 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-(2,2-dichloroacetyl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-3-nitrobenzene-1,2-dicarboxamide is sourced from PubChem (CID 141384497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).