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

C28H31FN2O6S — CID 43898327

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

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide (PubChem CID 43898327) has the molecular formula C28H31FN2O6S and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
• PubChem CID: 43898327
• Molecular Formula: C28H31FN2O6S
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.19
• IUPAC Name: 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
• SMILES: CC(C)Oc1cccc(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1
• InChI: InChI=1S/C28H31FN2O6S/c1-20(2)37-24-7-3-5-21(17-24)6-4-14-30-28(32)19-31(23-10-8-22(29)9-11-23)38(33,34)25-12-13-26-27(18-25)36-16-15-35-26/h3,5,7-13,17-18,20H,4,6,14-16,19H2,1-2H3,(H,30,32)
• InChIKey: AYKIJJPZOJQKDL-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	4.33
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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide?

The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide (CID 43898327) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide.

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

The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide is CC(C)Oc1cccc(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1.

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

The InChIKey is AYKIJJPZOJQKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O6S/c1-20(2)37-24-7-3-5-21(17-24)6-4-14-30-28(32)19-31(23-10-8-22(29)9-11-23)38(33,34)25-12-13-26-27(18-25)36-16-15-35-26/h3,5,7-13,17-18,20H,4,6,14-16,19H2,1-2H3,(H,30,32).

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

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide has a molecular weight of 542.63 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide is sourced from PubChem (CID 43898327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).