N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide

C25H24ClFN2O5S2 — CID 126173213

About N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide (PubChem CID 126173213) has the molecular formula C25H24ClFN2O5S2 and a molecular weight of 551.06 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide.

Molecular Properties

• Compound Name: N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
• PubChem CID: 126173213
• Molecular Formula: C25H24ClFN2O5S2
• Molecular Weight: 551.06 g/mol
• Exact Mass: 550.08
• IUPAC Name: N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
• SMILES: O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCSCc1cccc(Cl)c1
• InChI: InChI=1S/C25H24ClFN2O5S2/c26-19-3-1-2-18(14-19)17-35-13-10-28-25(30)16-29(21-6-4-20(27)5-7-21)36(31,32)22-8-9-23-24(15-22)34-12-11-33-23/h1-9,14-15H,10-13,16-17H2,(H,28,30)
• InChIKey: HNBMNPHWMRHNTF-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.06
LogP ≤ 5	4.50
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-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide?

The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide (CID 126173213) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide.

What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide?

The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide is O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCSCc1cccc(Cl)c1.

What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide?

The InChIKey is HNBMNPHWMRHNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O5S2/c26-19-3-1-2-18(14-19)17-35-13-10-28-25(30)16-29(21-6-4-20(27)5-7-21)36(31,32)22-8-9-23-24(15-22)34-12-11-33-23/h1-9,14-15H,10-13,16-17H2,(H,28,30).

What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide?

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide has a molecular weight of 551.06 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide is sourced from PubChem (CID 126173213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).