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

C25H24N2O7S — CID 10206974

IUPACN-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(C)=O)cc1)C2=O
InChIInChI=1S/C25H24N2O7S/c1-4-33-22-18-8-6-7-9-19(18)23(34-5-2)21-20(22)24(29)27(25(21)30)17-12-10-16(11-13-17)14-35(31,32)26-15(3)28/h6-13H,4-5,14H2,1-3H3,(H,26,28)
InChIKeyCQZVUHXUSUHRMQ-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.40
Rot. Bonds8

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

N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide (PubChem CID 10206974) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
PubChem CID10206974
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC NameN-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(C)=O)cc1)C2=O
InChIInChI=1S/C25H24N2O7S/c1-4-33-22-18-8-6-7-9-19(18)23(34-5-2)21-20(22)24(29)27(25(21)30)17-12-10-16(11-13-17)14-35(31,32)26-15(3)28/h6-13H,4-5,14H2,1-3H3,(H,26,28)
InChIKeyCQZVUHXUSUHRMQ-UHFFFAOYSA-N
XLogP3.40
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide
CID 10210532
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
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide
CID 10120359
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide
CID 10304096
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide
CID 10210537
2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
CID 10210768
2-[4-(4-butan-2-yloxy-9-ethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetaldehyde
CID 89126827
ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate
CID 91084110
4,9-diethoxy-2-(3-fluorophenyl)benzo[f]isoindole-1,3-dione
CID 141185203
4,9-diethoxy-2-(2-methylphenyl)benzo[f]isoindole-1,3-dione
CID 141214913
4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione
CID 58012501

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide?
The IUPAC name of N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide (CID 10206974) is N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide.
What is the SMILES notation for N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide?
The canonical SMILES for N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(C)=O)cc1)C2=O.
What is the InChIKey of N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide?
The InChIKey is CQZVUHXUSUHRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-4-33-22-18-8-6-7-9-19(18)23(34-5-2)21-20(22)24(29)27(25(21)30)17-12-10-16(11-13-17)14-35(31,32)26-15(3)28/h6-13H,4-5,14H2,1-3H3,(H,26,28).
What are the key properties of N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide?
N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide has a molecular weight of 496.54 g/mol, XLogP of 3.40, 8 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-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide is sourced from PubChem (CID 10206974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).