4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide

C₂₃H₁₉Cl₂F₃N₂O₃S₂ — CID 143262594

About 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide

4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide (PubChem CID 143262594) has the molecular formula C₂₃H₁₉Cl₂F₃N₂O₃S₂ and a molecular weight of 563.45 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide
• PubChem CID: 143262594
• Molecular Formula: C₂₃H₁₉Cl₂F₃N₂O₃S₂
• Molecular Weight: 563.45 g/mol
• Exact Mass: 562.02
• IUPAC Name: 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide
• SMILES: COCN(c1cc(Cl)c(C)nc1C(=O)c1ccccc1SC)S(=O)c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H19Cl2F3N2O3S2/c1-13-18(25)11-19(21(29-13)22(31)15-6-4-5-7-20(15)34-3)30(12-33-2)35(32)14-8-9-17(24)16(10-14)23(26,27)28/h4-11H,12H2,1-3H3
• InChIKey: MRKDWGNDIGQZLA-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.45
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide?

The IUPAC name of 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide (CID 143262594) is 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide.

What is the SMILES notation for 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide?

The canonical SMILES for 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide is COCN(c1cc(Cl)c(C)nc1C(=O)c1ccccc1SC)S(=O)c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide?

The InChIKey is MRKDWGNDIGQZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N2O3S2/c1-13-18(25)11-19(21(29-13)22(31)15-6-4-5-7-20(15)34-3)30(12-33-2)35(32)14-8-9-17(24)16(10-14)23(26,27)28/h4-11H,12H2,1-3H3.

What are the key properties of 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide?

4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide has a molecular weight of 563.45 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 143262594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143262594 — identifiers, structure, computed properties (public domain)

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