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

C34H34BrN3O6S — CID 25019433

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

1-(2-bromophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea (PubChem CID 25019433) has the molecular formula C34H34BrN3O6S and a molecular weight of 692.63 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea.

Molecular Properties

• Compound Name: 1-(2-bromophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea
• PubChem CID: 25019433
• Molecular Formula: C34H34BrN3O6S
• Molecular Weight: 692.63 g/mol
• Exact Mass: 691.14
• IUPAC Name: 1-(2-bromophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea
• SMILES: CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4Br)CC3)cc1C)C2
• InChI: InChI=1S/C34H34BrN3O6S/c1-4-43-30-23-10-6-7-11-24(23)31(44-5-2)29-25(30)20-38(32(29)39)27-15-14-22(18-21(27)3)19-34(16-17-34)36-33(40)37-45(41,42)28-13-9-8-12-26(28)35/h6-15,18H,4-5,16-17,19-20H2,1-3H3,(H2,36,37,40)
• InChIKey: PFLBBNHPNKWOFF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.63
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(2-bromophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea (CID 25019433) is 1-(2-bromophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea.

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

The canonical SMILES for 1-(2-bromophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4Br)CC3)cc1C)C2.

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

The InChIKey is PFLBBNHPNKWOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrN3O6S/c1-4-43-30-23-10-6-7-11-24(23)31(44-5-2)29-25(30)20-38(32(29)39)27-15-14-22(18-21(27)3)19-34(16-17-34)36-33(40)37-45(41,42)28-13-9-8-12-26(28)35/h6-15,18H,4-5,16-17,19-20H2,1-3H3,(H2,36,37,40).

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

1-(2-bromophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea has a molecular weight of 692.63 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea is sourced from PubChem (CID 25019433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).