N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

C24H23ClF2N2O3S2 — CID 126034633

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 126034633) has the molecular formula C24H23ClF2N2O3S2 and a molecular weight of 525.04 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
• PubChem CID: 126034633
• Molecular Formula: C24H23ClF2N2O3S2
• Molecular Weight: 525.04 g/mol
• Exact Mass: 524.08
• IUPAC Name: N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2c(F)cccc2Cl)c2ccccc2F)cc1
• InChI: InChI=1S/C24H23ClF2N2O3S2/c1-17-9-11-18(12-10-17)34(31,32)29(23-8-3-2-6-22(23)27)15-24(30)28-13-14-33-16-19-20(25)5-4-7-21(19)26/h2-12H,13-16H2,1H3,(H,28,30)
• InChIKey: ITJGAELDWZHBLN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.04
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 126034633) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2c(F)cccc2Cl)c2ccccc2F)cc1.

What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?

The InChIKey is ITJGAELDWZHBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N2O3S2/c1-17-9-11-18(12-10-17)34(31,32)29(23-8-3-2-6-22(23)27)15-24(30)28-13-14-33-16-19-20(25)5-4-7-21(19)26/h2-12H,13-16H2,1H3,(H,28,30).

What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 525.04 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126034633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).