2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide

C₁₈H₂₁N₃O₃S — CID 9308837

About 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide

2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide (PubChem CID 9308837) has the molecular formula C₁₈H₂₁N₃O₃S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide
• PubChem CID: 9308837
• Molecular Formula: C₁₈H₂₁N₃O₃S
• Molecular Weight: 359.45 g/mol
• Exact Mass: 359.13
• IUPAC Name: 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide
• SMILES: Cc1ccc(CSCC(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C18H21N3O3S/c1-14-2-4-15(5-3-14)12-25-13-18(22)20-11-10-19-16-6-8-17(9-7-16)21(23)24/h2-9,19H,10-13H2,1H3,(H,20,22)
• InChIKey: YOTHECXUFXOBTG-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 84.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.45
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide?

The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide (CID 9308837) is 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide.

What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide?

The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide is Cc1ccc(CSCC(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide?

The InChIKey is YOTHECXUFXOBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-14-2-4-15(5-3-14)12-25-13-18(22)20-11-10-19-16-6-8-17(9-7-16)21(23)24/h2-9,19H,10-13H2,1H3,(H,20,22).

What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide?

2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide has a molecular weight of 359.45 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 9308837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 9308837 — identifiers, structure, computed properties (public domain)

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