N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide

C26H29FN2O5S2 — CID 43897758

About N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide

N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 43897758) has the molecular formula C26H29FN2O5S2 and a molecular weight of 532.66 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
• PubChem CID: 43897758
• Molecular Formula: C26H29FN2O5S2
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.15
• IUPAC Name: N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccc(F)cc2)c2ccccc2OC)cc1
• InChI: InChI=1S/C26H29FN2O5S2/c1-33-22-12-14-23(15-13-22)36(31,32)29(24-6-3-4-7-25(24)34-2)18-26(30)28-16-5-17-35-19-20-8-10-21(27)11-9-20/h3-4,6-15H,5,16-19H2,1-2H3,(H,28,30)
• InChIKey: PCRXZJQJOMTGDX-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	4.48
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-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide (CID 43897758) is N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccc(F)cc2)c2ccccc2OC)cc1.

What is the InChIKey of N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide?

The InChIKey is PCRXZJQJOMTGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5S2/c1-33-22-12-14-23(15-13-22)36(31,32)29(24-6-3-4-7-25(24)34-2)18-26(30)28-16-5-17-35-19-20-8-10-21(27)11-9-20/h3-4,6-15H,5,16-19H2,1-2H3,(H,28,30).

What are the key properties of N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide?

N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 532.66 g/mol, XLogP of 4.48, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43897758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).