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

C34H36N2O6S — CID 10121466

IUPACN-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccc(C(C)C)cc3)cc1)C2
InChIInChI=1S/C34H36N2O6S/c1-5-41-32-27-9-7-8-10-28(27)33(42-6-2)31-29(32)20-36(34(31)38)26-17-13-24(14-18-26)21-43(39,40)35-30(37)19-23-11-15-25(16-12-23)22(3)4/h7-18,22H,5-6,19-21H2,1-4H3,(H,35,37)
InChIKeyPRIPOZITPWBCGG-UHFFFAOYSA-N
MW600.74 g/mol
LogP6.11
Rot. Bonds11

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

N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 10121466) has the molecular formula C34H36N2O6S and a molecular weight of 600.74 g/mol. Its IUPAC name is N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide
PubChem CID10121466
Molecular FormulaC34H36N2O6S
Molecular Weight600.74 g/mol
Exact Mass600.23
IUPAC NameN-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccc(C(C)C)cc3)cc1)C2
InChIInChI=1S/C34H36N2O6S/c1-5-41-32-27-9-7-8-10-28(27)33(42-6-2)31-29(32)20-36(34(31)38)26-17-13-24(14-18-26)21-43(39,40)35-30(37)19-23-11-15-25(16-12-23)22(3)4/h7-18,22H,5-6,19-21H2,1-4H3,(H,35,37)
InChIKeyPRIPOZITPWBCGG-UHFFFAOYSA-N
XLogP6.11
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide (CID 10121466) is N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccc(C(C)C)cc3)cc1)C2.
What is the InChIKey of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide?
The InChIKey is PRIPOZITPWBCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O6S/c1-5-41-32-27-9-7-8-10-28(27)33(42-6-2)31-29(32)20-36(34(31)38)26-17-13-24(14-18-26)21-43(39,40)35-30(37)19-23-11-15-25(16-12-23)22(3)4/h7-18,22H,5-6,19-21H2,1-4H3,(H,35,37).
What are the key properties of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide?
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 600.74 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 10121466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).