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

C24H29FN2O5S2 — CID 30267049

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

N-(2-cyclohexylsulfanylethyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide (PubChem CID 30267049) has the molecular formula C24H29FN2O5S2 and a molecular weight of 508.64 g/mol. Its IUPAC name is N-(2-cyclohexylsulfanylethyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide.

Molecular Properties

• Compound Name: N-(2-cyclohexylsulfanylethyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
• PubChem CID: 30267049
• Molecular Formula: C24H29FN2O5S2
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.15
• IUPAC Name: N-(2-cyclohexylsulfanylethyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
• SMILES: O=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCSC1CCCCC1
• InChI: InChI=1S/C24H29FN2O5S2/c25-18-5-4-6-19(15-18)27(17-24(28)26-11-14-33-20-7-2-1-3-8-20)34(29,30)21-9-10-22-23(16-21)32-13-12-31-22/h4-6,9-10,15-16,20H,1-3,7-8,11-14,17H2,(H,26,28)
• InChIKey: KHQNUGSNXNKIFO-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	3.97
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-cyclohexylsulfanylethyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide?

The IUPAC name of N-(2-cyclohexylsulfanylethyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide (CID 30267049) is N-(2-cyclohexylsulfanylethyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide.

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

The canonical SMILES for N-(2-cyclohexylsulfanylethyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide is O=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCSC1CCCCC1.

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

The InChIKey is KHQNUGSNXNKIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5S2/c25-18-5-4-6-19(15-18)27(17-24(28)26-11-14-33-20-7-2-1-3-8-20)34(29,30)21-9-10-22-23(16-21)32-13-12-31-22/h4-6,9-10,15-16,20H,1-3,7-8,11-14,17H2,(H,26,28).

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

N-(2-cyclohexylsulfanylethyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide has a molecular weight of 508.64 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyclohexylsulfanylethyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide is sourced from PubChem (CID 30267049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).