1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

C21H24F2N2O6S2 — CID 25243745

About 1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine (PubChem CID 25243745) has the molecular formula C21H24F2N2O6S2 and a molecular weight of 502.56 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine.

Molecular Properties

• Compound Name: 1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
• PubChem CID: 25243745
• Molecular Formula: C21H24F2N2O6S2
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.10
• IUPAC Name: 1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
• SMILES: CCCc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1F
• InChI: InChI=1S/C21H24F2N2O6S2/c1-2-3-15-12-18(23)21(14-17(15)22)33(28,29)25-8-6-24(7-9-25)32(26,27)16-4-5-19-20(13-16)31-11-10-30-19/h4-5,12-14H,2-3,6-11H2,1H3
• InChIKey: URTIIIDUASEOQU-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?

The IUPAC name of 1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine (CID 25243745) is 1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine.

What is the SMILES notation for 1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?

The canonical SMILES for 1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine is CCCc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1F.

What is the InChIKey of 1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?

The InChIKey is URTIIIDUASEOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O6S2/c1-2-3-15-12-18(23)21(14-17(15)22)33(28,29)25-8-6-24(7-9-25)32(26,27)16-4-5-19-20(13-16)31-11-10-30-19/h4-5,12-14H,2-3,6-11H2,1H3.

What are the key properties of 1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine?

1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine has a molecular weight of 502.56 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine is sourced from PubChem (CID 25243745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).