1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-(2,6-dimethoxyphenyl)sulfonylurea

C36H39N3O8S — CID 25019434

IUPAC1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-(2,6-dimethoxyphenyl)sulfonylurea
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(OC)cccc4OC)CC3)cc1C)C2
InChIInChI=1S/C36H39N3O8S/c1-6-46-31-24-11-8-9-12-25(24)32(47-7-2)30-26(31)21-39(34(30)40)27-16-15-23(19-22(27)3)20-36(17-18-36)37-35(41)38-48(42,43)33-28(44-4)13-10-14-29(33)45-5/h8-16,19H,6-7,17-18,20-21H2,1-5H3,(H2,37,38,41)
InChIKeyLQTJPCVWGKNTLZ-UHFFFAOYSA-N
MW673.79 g/mol
LogP5.89
Rot. Bonds12

About 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-(2,6-dimethoxyphenyl)sulfonylurea

1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-(2,6-dimethoxyphenyl)sulfonylurea (PubChem CID 25019434) has the molecular formula C36H39N3O8S and a molecular weight of 673.79 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-(2,6-dimethoxyphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-(2,6-dimethoxyphenyl)sulfonylurea
PubChem CID25019434
Molecular FormulaC36H39N3O8S
Molecular Weight673.79 g/mol
Exact Mass673.25
IUPAC Name1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-(2,6-dimethoxyphenyl)sulfonylurea
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(OC)cccc4OC)CC3)cc1C)C2
InChIInChI=1S/C36H39N3O8S/c1-6-46-31-24-11-8-9-12-25(24)32(47-7-2)30-26(31)21-39(34(30)40)27-16-15-23(19-22(27)3)20-36(17-18-36)37-35(41)38-48(42,43)33-28(44-4)13-10-14-29(33)45-5/h8-16,19H,6-7,17-18,20-21H2,1-5H3,(H2,37,38,41)
InChIKeyLQTJPCVWGKNTLZ-UHFFFAOYSA-N
XLogP5.89
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.79
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-(2,6-dimethoxyphenyl)sulfonylurea with MolForge

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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-(2,6-dimethoxyphenyl)sulfonylurea?
The IUPAC name of 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-(2,6-dimethoxyphenyl)sulfonylurea (CID 25019434) is 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-(2,6-dimethoxyphenyl)sulfonylurea.
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-(2,6-dimethoxyphenyl)sulfonylurea?
The canonical SMILES for 1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-(2,6-dimethoxyphenyl)sulfonylurea is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(OC)cccc4OC)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-(2,6-dimethoxyphenyl)sulfonylurea?
The InChIKey is LQTJPCVWGKNTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O8S/c1-6-46-31-24-11-8-9-12-25(24)32(47-7-2)30-26(31)21-39(34(30)40)27-16-15-23(19-22(27)3)20-36(17-18-36)37-35(41)38-48(42,43)33-28(44-4)13-10-14-29(33)45-5/h8-16,19H,6-7,17-18,20-21H2,1-5H3,(H2,37,38,41).
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-(2,6-dimethoxyphenyl)sulfonylurea?
1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-(2,6-dimethoxyphenyl)sulfonylurea has a molecular weight of 673.79 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2,6-dimethoxyphenyl)sulfonylurea is sourced from PubChem (CID 25019434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).