N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

C28H22N4O6S — CID 18905227

About N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18905227) has the molecular formula C28H22N4O6S and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• PubChem CID: 18905227
• Molecular Formula: C28H22N4O6S
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.13
• IUPAC Name: N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)C(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccccc1
• InChI: InChI=1S/C28H22N4O6S/c1-18-13-14-23(32(37)38)17-25(18)30-28(34)26(19-7-3-2-4-8-19)39-24-12-6-10-21(16-24)29-27(33)20-9-5-11-22(15-20)31(35)36/h2-17,26H,1H3,(H,29,33)(H,30,34)
• InChIKey: BEDSYNWVYAQMHW-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 144.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The IUPAC name of N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (CID 18905227) is N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

What is the SMILES notation for N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The canonical SMILES for N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccccc1.

What is the InChIKey of N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The InChIKey is BEDSYNWVYAQMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O6S/c1-18-13-14-23(32(37)38)17-25(18)30-28(34)26(19-7-3-2-4-8-19)39-24-12-6-10-21(16-24)29-27(33)20-9-5-11-22(15-20)31(35)36/h2-17,26H,1H3,(H,29,33)(H,30,34).

What are the key properties of N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 542.57 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18905227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).