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

C32H32N2O7S — CID 10210537

IUPACN-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1)C2
InChIInChI=1S/C32H32N2O7S/c1-4-40-30-24-11-7-8-12-25(24)31(41-5-2)29-26(30)19-34(32(29)36)23-16-14-21(15-17-23)20-42(37,38)33-28(35)18-22-10-6-9-13-27(22)39-3/h6-17H,4-5,18-20H2,1-3H3,(H,33,35)
InChIKeyZQOLQMWISFSQQL-UHFFFAOYSA-N
MW588.68 g/mol
LogP4.99
Rot. Bonds11

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

N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide (PubChem CID 10210537) has the molecular formula C32H32N2O7S and a molecular weight of 588.68 g/mol. Its IUPAC name is N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide
PubChem CID10210537
Molecular FormulaC32H32N2O7S
Molecular Weight588.68 g/mol
Exact Mass588.19
IUPAC NameN-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1)C2
InChIInChI=1S/C32H32N2O7S/c1-4-40-30-24-11-7-8-12-25(24)31(41-5-2)29-26(30)19-34(32(29)36)23-16-14-21(15-17-23)20-42(37,38)33-28(35)18-22-10-6-9-13-27(22)39-3/h6-17H,4-5,18-20H2,1-3H3,(H,33,35)
InChIKeyZQOLQMWISFSQQL-UHFFFAOYSA-N
XLogP4.99
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 54.99
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-[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-(1-benzofuran-4-yl)-N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
CID 10210768
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-1-methylindole-3-carboxamide
CID 10304096
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-ethoxyphenyl)acetamide
CID 15947546
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-(2,5-dimethoxyphenyl)acetamide
CID 15948670
N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
CID 10206974
ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
CID 91538362
[4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
CID 69117021
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid
CID 16678098
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide?
The IUPAC name of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide (CID 10210537) is N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide?
The canonical SMILES for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1)C2.
What is the InChIKey of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide?
The InChIKey is ZQOLQMWISFSQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O7S/c1-4-40-30-24-11-7-8-12-25(24)31(41-5-2)29-26(30)19-34(32(29)36)23-16-14-21(15-17-23)20-42(37,38)33-28(35)18-22-10-6-9-13-27(22)39-3/h6-17H,4-5,18-20H2,1-3H3,(H,33,35).
What are the key properties of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide?
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide has a molecular weight of 588.68 g/mol, XLogP of 4.99, 11 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-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 10210537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).