2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide

C31H28N2O8S — CID 10210532

IUPAC2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3cccc(OC)c3)cc1)C2=O
InChIInChI=1S/C31H28N2O8S/c1-4-40-28-23-11-6-7-12-24(23)29(41-5-2)27-26(28)30(35)33(31(27)36)20-15-13-19(14-16-20)17-25(34)32-42(37,38)22-10-8-9-21(18-22)39-3/h6-16,18H,4-5,17H2,1-3H3,(H,32,34)
InChIKeyIKUXFKAKHXDDKH-UHFFFAOYSA-N
MW588.64 g/mol
LogP4.49
Rot. Bonds10

About 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide

2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide (PubChem CID 10210532) has the molecular formula C31H28N2O8S and a molecular weight of 588.64 g/mol. Its IUPAC name is 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide
PubChem CID10210532
Molecular FormulaC31H28N2O8S
Molecular Weight588.64 g/mol
Exact Mass588.16
IUPAC Name2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3cccc(OC)c3)cc1)C2=O
InChIInChI=1S/C31H28N2O8S/c1-4-40-28-23-11-6-7-12-24(23)29(41-5-2)27-26(28)30(35)33(31(27)36)20-15-13-19(14-16-20)17-25(34)32-42(37,38)22-10-8-9-21(18-22)39-3/h6-16,18H,4-5,17H2,1-3H3,(H,32,34)
InChIKeyIKUXFKAKHXDDKH-UHFFFAOYSA-N
XLogP4.49
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
CID 10206974
N-(benzenesulfonyl)-2-(3-methoxyphenyl)acetamide
CID 139754173
ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate
CID 91084110
3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide
CID 47480123
N-(3,5-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)acetamide
CID 166234668
2-[4-[4-(difluoromethoxy)-9-methoxy-1,3-dioxobenzo[f]isoindol-2-yl]phenyl]acetic acid
CID 24738394
4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione
CID 141185203
(2R)-2-ethoxy-N-(3-methoxyphenyl)sulfonylpropanamide
CID 95276135
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-[4-(2-methylpropyl)phenyl]acetamide
CID 10189185
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide
CID 10121466
2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde
CID 89126827
N-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)acetamide
CID 166208857

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide?
The IUPAC name of 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide (CID 10210532) is 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide?
The canonical SMILES for 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3cccc(OC)c3)cc1)C2=O.
What is the InChIKey of 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide?
The InChIKey is IKUXFKAKHXDDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O8S/c1-4-40-28-23-11-6-7-12-24(23)29(41-5-2)27-26(28)30(35)33(31(27)36)20-15-13-19(14-16-20)17-25(34)32-42(37,38)22-10-8-9-21(18-22)39-3/h6-16,18H,4-5,17H2,1-3H3,(H,32,34).
What are the key properties of 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide?
2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide has a molecular weight of 588.64 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide is sourced from PubChem (CID 10210532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).