1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea

C38H37N3O6S — CID 25019435

About 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea

1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea (PubChem CID 25019435) has the molecular formula C38H37N3O6S and a molecular weight of 663.80 g/mol. Its IUPAC name is 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea.

Molecular Properties

• Compound Name: 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea
• PubChem CID: 25019435
• Molecular Formula: C38H37N3O6S
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.24
• IUPAC Name: 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea
• SMILES: CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC3)cc1C)C2
• InChI: InChI=1S/C38H37N3O6S/c1-4-46-34-29-12-8-9-13-30(29)35(47-5-2)33-31(34)23-41(36(33)42)32-17-14-25(20-24(32)3)22-38(18-19-38)39-37(43)40-48(44,45)28-16-15-26-10-6-7-11-27(26)21-28/h6-17,20-21H,4-5,18-19,22-23H2,1-3H3,(H2,39,40,43)
• InChIKey: IZGHIQSBSUJNDS-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea?

The IUPAC name of 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea (CID 25019435) is 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea.

What is the SMILES notation for 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea?

The canonical SMILES for 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc5ccccc5c4)CC3)cc1C)C2.

What is the InChIKey of 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea?

The InChIKey is IZGHIQSBSUJNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O6S/c1-4-46-34-29-12-8-9-13-30(29)35(47-5-2)33-31(34)23-41(36(33)42)32-17-14-25(20-24(32)3)22-38(18-19-38)39-37(43)40-48(44,45)28-16-15-26-10-6-7-11-27(26)21-28/h6-17,20-21H,4-5,18-19,22-23H2,1-3H3,(H2,39,40,43).

What are the key properties of 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea?

1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea has a molecular weight of 663.80 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-naphthalen-2-ylsulfonylurea is sourced from PubChem (CID 25019435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).