N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

C29H25N3O4S — CID 23101156

About N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 23101156) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
• PubChem CID: 23101156
• Molecular Formula: C29H25N3O4S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.16
• IUPAC Name: N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
• SMILES: Cc1cc(C)cc(NC(=O)C(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc2)c1
• InChI: InChI=1S/C29H25N3O4S/c1-19-16-20(2)18-24(17-19)31-29(34)27(21-6-4-3-5-7-21)37-26-14-10-23(11-15-26)30-28(33)22-8-12-25(13-9-22)32(35)36/h3-18,27H,1-2H3,(H,30,33)(H,31,34)
• InChIKey: UBCBEQCZSHUMSV-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

The IUPAC name of N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (CID 23101156) is N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

What is the SMILES notation for N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

The canonical SMILES for N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is Cc1cc(C)cc(NC(=O)C(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc2)c1.

What is the InChIKey of N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

The InChIKey is UBCBEQCZSHUMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-19-16-20(2)18-24(17-19)31-29(34)27(21-6-4-3-5-7-21)37-26-14-10-23(11-15-26)30-28(33)22-8-12-25(13-9-22)32(35)36/h3-18,27H,1-2H3,(H,30,33)(H,31,34).

What are the key properties of N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 511.60 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 23101156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).