2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone

C26H24N4O5S — CID 3681395

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone (PubChem CID 3681395) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone
• PubChem CID: 3681395
• Molecular Formula: C26H24N4O5S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.15
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone
• SMILES: O=C(C1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)CC1
• InChI: InChI=1S/C26H24N4O5S/c31-26(24-17-34-22-8-4-5-9-23(22)35-24)29-12-14-30(15-13-29)36(32,33)19-10-11-20-21(16-19)28-25(27-20)18-6-2-1-3-7-18/h1-11,16,24H,12-15,17H2,(H,27,28)
• InChIKey: FDXAJOYJBJUUMI-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 104.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone (CID 3681395) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone is O=C(C1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)CC1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone?

The InChIKey is FDXAJOYJBJUUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c31-26(24-17-34-22-8-4-5-9-23(22)35-24)29-12-14-30(15-13-29)36(32,33)19-10-11-20-21(16-19)28-25(27-20)18-6-2-1-3-7-18/h1-11,16,24H,12-15,17H2,(H,27,28).

What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone?

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone has a molecular weight of 504.57 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3681395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).