1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione

C27H26N2O8S2 — CID 71251816

About 1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione

1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione (PubChem CID 71251816) has the molecular formula C27H26N2O8S2 and a molecular weight of 570.65 g/mol. Its IUPAC name is 1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione
• PubChem CID: 71251816
• Molecular Formula: C27H26N2O8S2
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.11
• IUPAC Name: 1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione
• SMILES: CCc1cc(Cc2cc(CC)c(N3C(=O)C=CC3=O)c(S(C)(=O)=O)c2)cc(S(C)(=O)=O)c1N1C(=O)C=CC1=O
• InChI: InChI=1S/C27H26N2O8S2/c1-5-18-12-16(14-20(38(3,34)35)26(18)28-22(30)7-8-23(28)31)11-17-13-19(6-2)27(21(15-17)39(4,36)37)29-24(32)9-10-25(29)33/h7-10,12-15H,5-6,11H2,1-4H3
• InChIKey: GLSJOJGYBDRRGI-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 143.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione (CID 71251816) is 1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione is CCc1cc(Cc2cc(CC)c(N3C(=O)C=CC3=O)c(S(C)(=O)=O)c2)cc(S(C)(=O)=O)c1N1C(=O)C=CC1=O.

What is the InChIKey of 1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione?

The InChIKey is GLSJOJGYBDRRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8S2/c1-5-18-12-16(14-20(38(3,34)35)26(18)28-22(30)7-8-23(28)31)11-17-13-19(6-2)27(21(15-17)39(4,36)37)29-24(32)9-10-25(29)33/h7-10,12-15H,5-6,11H2,1-4H3.

What are the key properties of 1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione?

1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione has a molecular weight of 570.65 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylsulfonylphenyl]methyl]-2-ethyl-6-methylsulfonylphenyl]pyrrole-2,5-dione is sourced from PubChem (CID 71251816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).