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

C27H19Cl2N3O4S — CID 18905195

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

N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18905195) has the molecular formula C27H19Cl2N3O4S and a molecular weight of 552.44 g/mol. Its IUPAC name is N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• PubChem CID: 18905195
• Molecular Formula: C27H19Cl2N3O4S
• Molecular Weight: 552.44 g/mol
• Exact Mass: 551.05
• IUPAC Name: N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H19Cl2N3O4S/c28-19-13-20(29)15-22(14-19)31-27(34)25(17-6-2-1-3-7-17)37-24-11-5-9-21(16-24)30-26(33)18-8-4-10-23(12-18)32(35)36/h1-16,25H,(H,30,33)(H,31,34)
• InChIKey: AILZKOLQKWPBSV-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-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The IUPAC name of N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (CID 18905195) is N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

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

The canonical SMILES for N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(Nc1cccc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1.

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

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

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

N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-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-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18905195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).