N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C26H28Cl2N2O4S3 — CID 4001099

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 4001099) has the molecular formula C26H28Cl2N2O4S3 and a molecular weight of 599.63 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
• PubChem CID: 4001099
• Molecular Formula: C26H28Cl2N2O4S3
• Molecular Weight: 599.63 g/mol
• Exact Mass: 598.06
• IUPAC Name: N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
• SMILES: CCOc1ccccc1N(CC(=O)NCCSCc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(SC)cc1
• InChI: InChI=1S/C26H28Cl2N2O4S3/c1-3-34-25-10-5-4-9-24(25)30(37(32,33)20-13-11-19(35-2)12-14-20)17-26(31)29-15-16-36-18-21-22(27)7-6-8-23(21)28/h4-14H,3,15-18H2,1-2H3,(H,29,31)
• InChIKey: RVDMJVXNZZGQLJ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 4001099) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccccc1N(CC(=O)NCCSCc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(SC)cc1.

What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?

The InChIKey is RVDMJVXNZZGQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O4S3/c1-3-34-25-10-5-4-9-24(25)30(37(32,33)20-13-11-19(35-2)12-14-20)17-26(31)29-15-16-36-18-21-22(27)7-6-8-23(21)28/h4-14H,3,15-18H2,1-2H3,(H,29,31).

What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 599.63 g/mol, XLogP of 6.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 4001099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).