2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C28H21Cl2N3O4S — CID 21170406

About 2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 21170406) has the molecular formula C28H21Cl2N3O4S and a molecular weight of 566.47 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 21170406
• Molecular Formula: C28H21Cl2N3O4S
• Molecular Weight: 566.47 g/mol
• Exact Mass: 565.06
• IUPAC Name: 2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)C(Sc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccccc1
• InChI: InChI=1S/C28H21Cl2N3O4S/c1-17-15-21(33(36)37)10-14-25(17)32-28(35)26(18-5-3-2-4-6-18)38-22-11-8-20(9-12-22)31-27(34)23-13-7-19(29)16-24(23)30/h2-16,26H,1H3,(H,31,34)(H,32,35)
• InChIKey: JYFDUJFUFAEBER-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.47
LogP ≤ 5	7.93
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 2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 21170406) is 2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(Sc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccccc1.

What is the InChIKey of 2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The InChIKey is JYFDUJFUFAEBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O4S/c1-17-15-21(33(36)37)10-14-25(17)32-28(35)26(18-5-3-2-4-6-18)38-22-11-8-20(9-12-22)31-27(34)23-13-7-19(29)16-24(23)30/h2-16,26H,1H3,(H,31,34)(H,32,35).

What are the key properties of 2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 566.47 g/mol, XLogP of 7.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21170406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).