2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide

C33H30N2O7S — CID 10210768

IUPAC2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3cccc4occc34)cc1)C2
InChIInChI=1S/C33H30N2O7S/c1-3-40-31-25-9-5-6-10-26(25)32(41-4-2)30-27(31)19-35(33(30)37)23-14-12-21(13-15-23)20-43(38,39)34-29(36)18-22-8-7-11-28-24(22)16-17-42-28/h5-17H,3-4,18-20H2,1-2H3,(H,34,36)
InChIKeyQBJUKJXBCDLGLQ-UHFFFAOYSA-N
MW598.68 g/mol
LogP5.73
Rot. Bonds10

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

2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide (PubChem CID 10210768) has the molecular formula C33H30N2O7S and a molecular weight of 598.68 g/mol. Its IUPAC name is 2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide.

Molecular Properties

Compound Name2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
PubChem CID10210768
Molecular FormulaC33H30N2O7S
Molecular Weight598.68 g/mol
Exact Mass598.18
IUPAC Name2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3cccc4occc34)cc1)C2
InChIInChI=1S/C33H30N2O7S/c1-3-40-31-25-9-5-6-10-26(25)32(41-4-2)30-27(31)19-35(33(30)37)23-14-12-21(13-15-23)20-43(38,39)34-29(36)18-22-8-7-11-28-24(22)16-17-42-28/h5-17H,3-4,18-20H2,1-2H3,(H,34,36)
InChIKeyQBJUKJXBCDLGLQ-UHFFFAOYSA-N
XLogP5.73
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide
CID 10210537
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
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide
CID 10145618
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-ethoxyphenyl)acetamide
CID 15947546
N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
CID 10206974
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,6-dimethylphenyl)acetamide
CID 143330057
2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 68692506
[4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
CID 69117021
ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
CID 91538362

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide?
The IUPAC name of 2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide (CID 10210768) is 2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide.
What is the SMILES notation for 2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide?
The canonical SMILES for 2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3cccc4occc34)cc1)C2.
What is the InChIKey of 2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide?
The InChIKey is QBJUKJXBCDLGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O7S/c1-3-40-31-25-9-5-6-10-26(25)32(41-4-2)30-27(31)19-35(33(30)37)23-14-12-21(13-15-23)20-43(38,39)34-29(36)18-22-8-7-11-28-24(22)16-17-42-28/h5-17H,3-4,18-20H2,1-2H3,(H,34,36).
What are the key properties of 2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide?
2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide has a molecular weight of 598.68 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide is sourced from PubChem (CID 10210768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).