1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one

C23H28N2O6S — CID 55445981

About 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one (PubChem CID 55445981) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
• PubChem CID: 55445981
• Molecular Formula: C23H28N2O6S
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.17
• IUPAC Name: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
• SMILES: CC1CC1c1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)o1
• InChI: InChI=1S/C23H28N2O6S/c1-16-14-19(16)20-5-2-17(31-20)3-7-23(26)24-8-10-25(11-9-24)32(27,28)18-4-6-21-22(15-18)30-13-12-29-21/h2,4-6,15-16,19H,3,7-14H2,1H3
• InChIKey: AFTHEQOSHGHGNH-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 89.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one?

The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one (CID 55445981) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one.

What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one?

The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one is CC1CC1c1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)o1.

What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one?

The InChIKey is AFTHEQOSHGHGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-16-14-19(16)20-5-2-17(31-20)3-7-23(26)24-8-10-25(11-9-24)32(27,28)18-4-6-21-22(15-18)30-13-12-29-21/h2,4-6,15-16,19H,3,7-14H2,1H3.

What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one?

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one has a molecular weight of 460.55 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one is sourced from PubChem (CID 55445981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).