5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one

C26H27N3O6S — CID 135152128

About 5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one

5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one (PubChem CID 135152128) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is 5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one.

Molecular Properties

• Compound Name: 5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
• PubChem CID: 135152128
• Molecular Formula: C26H27N3O6S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.16
• IUPAC Name: 5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
• SMILES: O=C(COc1coc(CN2Cc3ccccc3C2)cc1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C26H27N3O6S/c30-24-14-22(17-27-15-20-6-4-5-7-21(20)16-27)34-18-25(24)35-19-26(31)28-10-12-29(13-11-28)36(32,33)23-8-2-1-3-9-23/h1-9,14,18H,10-13,15-17,19H2
• InChIKey: CCOVLRBRJBIEGU-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 100.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?

The IUPAC name of 5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one (CID 135152128) is 5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one.

What is the SMILES notation for 5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?

The canonical SMILES for 5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one is O=C(COc1coc(CN2Cc3ccccc3C2)cc1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of 5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?

The InChIKey is CCOVLRBRJBIEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c30-24-14-22(17-27-15-20-6-4-5-7-21(20)16-27)34-18-25(24)35-19-26(31)28-10-12-29(13-11-28)36(32,33)23-8-2-1-3-9-23/h1-9,14,18H,10-13,15-17,19H2.

What are the key properties of 5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one?

5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one has a molecular weight of 509.58 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one is sourced from PubChem (CID 135152128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).