5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide

C22H16ClF3N2O5S — CID 56616906

About 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide

5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide (PubChem CID 56616906) has the molecular formula C22H16ClF3N2O5S and a molecular weight of 512.89 g/mol. Its IUPAC name is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide
• PubChem CID: 56616906
• Molecular Formula: C22H16ClF3N2O5S
• Molecular Weight: 512.89 g/mol
• Exact Mass: 512.04
• IUPAC Name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide
• SMILES: C=S(=O)(NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])c1ccc(C)cc1
• InChI: InChI=1S/C22H16ClF3N2O5S/c1-13-3-7-16(8-4-13)34(2,32)27-21(29)17-12-15(6-9-19(17)28(30)31)33-20-10-5-14(11-18(20)23)22(24,25)26/h3-12H,2H2,1H3,(H,27,29,32)
• InChIKey: MNGWAAJXIMLXJU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.89
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide?

The IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide (CID 56616906) is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide.

What is the SMILES notation for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide?

The canonical SMILES for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide is C=S(=O)(NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])c1ccc(C)cc1.

What is the InChIKey of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide?

The InChIKey is MNGWAAJXIMLXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O5S/c1-13-3-7-16(8-4-13)34(2,32)27-21(29)17-12-15(6-9-19(17)28(30)31)33-20-10-5-14(11-18(20)23)22(24,25)26/h3-12H,2H2,1H3,(H,27,29,32).

What are the key properties of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide?

5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide has a molecular weight of 512.89 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide is sourced from PubChem (CID 56616906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).