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

C21H24N2O6S — CID 55360032

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

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one (PubChem CID 55360032) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
• PubChem CID: 55360032
• Molecular Formula: C21H24N2O6S
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.14
• IUPAC Name: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
• SMILES: O=C(CCc1ccccc1O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C21H24N2O6S/c24-18-4-2-1-3-16(18)5-8-21(25)22-9-11-23(12-10-22)30(26,27)17-6-7-19-20(15-17)29-14-13-28-19/h1-4,6-7,15,24H,5,8-14H2
• InChIKey: YHBUZMHJJFPLSF-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
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-(2-hydroxyphenyl)propan-1-one?

The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one (CID 55360032) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one.

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

The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one is O=C(CCc1ccccc1O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.

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

The InChIKey is YHBUZMHJJFPLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c24-18-4-2-1-3-16(18)5-8-21(25)22-9-11-23(12-10-22)30(26,27)17-6-7-19-20(15-17)29-14-13-28-19/h1-4,6-7,15,24H,5,8-14H2.

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

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one has a molecular weight of 432.50 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 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-(2-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 55360032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).