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

C27H19Cl2N3O4S — CID 18905479

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

N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18905479) has the molecular formula C27H19Cl2N3O4S and a molecular weight of 552.44 g/mol. Its IUPAC name is N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
• PubChem CID: 18905479
• Molecular Formula: C27H19Cl2N3O4S
• Molecular Weight: 552.44 g/mol
• Exact Mass: 551.05
• IUPAC Name: N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H19Cl2N3O4S/c28-22-10-5-11-23(24(22)29)31-27(34)25(17-6-2-1-3-7-17)37-21-9-4-8-19(16-21)30-26(33)18-12-14-20(15-13-18)32(35)36/h1-16,25H,(H,30,33)(H,31,34)
• InChIKey: CUALJYHJTIYOGM-UHFFFAOYSA-N
• XLogP: 7.63
• 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	552.44
LogP ≤ 5	7.63
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-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

The IUPAC name of N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (CID 18905479) is N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

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

The canonical SMILES for N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is O=C(Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is CUALJYHJTIYOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N3O4S/c28-22-10-5-11-23(24(22)29)31-27(34)25(17-6-2-1-3-7-17)37-21-9-4-8-19(16-21)30-26(33)18-12-14-20(15-13-18)32(35)36/h1-16,25H,(H,30,33)(H,31,34).

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

N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 552.44 g/mol, XLogP of 7.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18905479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).