2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

C26H28F2N2O5S2 — CID 43898160

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43898160) has the molecular formula C26H28F2N2O5S2 and a molecular weight of 550.65 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
• PubChem CID: 43898160
• Molecular Formula: C26H28F2N2O5S2
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.14
• IUPAC Name: 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccc(F)cc2)c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C26H28F2N2O5S2/c1-34-24-13-12-23(16-25(24)35-2)37(32,33)30(22-10-8-21(28)9-11-22)17-26(31)29-14-3-15-36-18-19-4-6-20(27)7-5-19/h4-13,16H,3,14-15,17-18H2,1-2H3,(H,29,31)
• InChIKey: JXWLHNCYMJPLDS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	4.62
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 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?

The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (CID 43898160) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.

What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?

The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccc(F)cc2)c2ccc(F)cc2)cc1OC.

What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?

The InChIKey is JXWLHNCYMJPLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O5S2/c1-34-24-13-12-23(16-25(24)35-2)37(32,33)30(22-10-8-21(28)9-11-22)17-26(31)29-14-3-15-36-18-19-4-6-20(27)7-5-19/h4-13,16H,3,14-15,17-18H2,1-2H3,(H,29,31).

What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 550.65 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43898160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).