N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide

C30H29N3O6S — CID 10120359

About N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide

N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide (PubChem CID 10120359) has the molecular formula C30H29N3O6S and a molecular weight of 559.64 g/mol. Its IUPAC name is N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide
• PubChem CID: 10120359
• Molecular Formula: C30H29N3O6S
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.18
• IUPAC Name: N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide
• SMILES: CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccn3)cc1)C2
• InChI: InChI=1S/C30H29N3O6S/c1-3-38-28-23-10-5-6-11-24(23)29(39-4-2)27-25(28)18-33(30(27)35)22-14-12-20(13-15-22)19-40(36,37)32-26(34)17-21-9-7-8-16-31-21/h5-16H,3-4,17-19H2,1-2H3,(H,32,34)
• InChIKey: YEEUUJAIIBBZKH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide?

The IUPAC name of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide (CID 10120359) is N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide.

What is the SMILES notation for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide?

The canonical SMILES for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccn3)cc1)C2.

What is the InChIKey of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide?

The InChIKey is YEEUUJAIIBBZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6S/c1-3-38-28-23-10-5-6-11-24(23)29(39-4-2)27-25(28)18-33(30(27)35)22-14-12-20(13-15-22)19-40(36,37)32-26(34)17-21-9-7-8-16-31-21/h5-16H,3-4,17-19H2,1-2H3,(H,32,34).

What are the key properties of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide?

N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide has a molecular weight of 559.64 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 10120359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).