N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide

C33H34N2O8S — CID 10189261

IUPACN-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3cc(OC)ccc3OC)cc1)C2
InChIInChI=1S/C33H34N2O8S/c1-5-42-31-25-9-7-8-10-26(25)32(43-6-2)30-27(31)19-35(33(30)37)23-13-11-21(12-14-23)20-44(38,39)34-29(36)18-22-17-24(40-3)15-16-28(22)41-4/h7-17H,5-6,18-20H2,1-4H3,(H,34,36)
InChIKeyXVCXTZSYZRZZHF-UHFFFAOYSA-N
MW618.71 g/mol
LogP5.00
Rot. Bonds12

About N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide

N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide (PubChem CID 10189261) has the molecular formula C33H34N2O8S and a molecular weight of 618.71 g/mol. Its IUPAC name is N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide
PubChem CID10189261
Molecular FormulaC33H34N2O8S
Molecular Weight618.71 g/mol
Exact Mass618.20
IUPAC NameN-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3cc(OC)ccc3OC)cc1)C2
InChIInChI=1S/C33H34N2O8S/c1-5-42-31-25-9-7-8-10-26(25)32(43-6-2)30-27(31)19-35(33(30)37)23-13-11-21(12-14-23)20-44(38,39)34-29(36)18-22-17-24(40-3)15-16-28(22)41-4/h7-17H,5-6,18-20H2,1-4H3,(H,34,36)
InChIKeyXVCXTZSYZRZZHF-UHFFFAOYSA-N
XLogP5.00
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide (CID 10189261) is N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3cc(OC)ccc3OC)cc1)C2.
What is the InChIKey of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is XVCXTZSYZRZZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O8S/c1-5-42-31-25-9-7-8-10-26(25)32(43-6-2)30-27(31)19-35(33(30)37)23-13-11-21(12-14-23)20-44(38,39)34-29(36)18-22-17-24(40-3)15-16-28(22)41-4/h7-17H,5-6,18-20H2,1-4H3,(H,34,36).
What are the key properties of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide?
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 618.71 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 10189261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).