4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione

C24H18N2O4S — CID 90867045

IUPAC4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione
SMILESCN(C)c1cccc2c(S(=O)(=O)c3cc4ccccc4c4c3C(=O)NC4=O)cccc12
InChIInChI=1S/C24H18N2O4S/c1-26(2)18-11-5-10-17-16(18)9-6-12-19(17)31(29,30)20-13-14-7-3-4-8-15(14)21-22(20)24(28)25-23(21)27/h3-13H,1-2H3,(H,25,27,28)
InChIKeyCLJGUNMELXYZAC-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.78
Rot. Bonds3

About 4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione

4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione (PubChem CID 90867045) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione
PubChem CID90867045
Molecular FormulaC24H18N2O4S
Molecular Weight430.49 g/mol
Exact Mass430.10
IUPAC Name4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione
SMILESCN(C)c1cccc2c(S(=O)(=O)c3cc4ccccc4c4c3C(=O)NC4=O)cccc12
InChIInChI=1S/C24H18N2O4S/c1-26(2)18-11-5-10-17-16(18)9-6-12-19(17)31(29,30)20-13-14-7-3-4-8-15(14)21-22(20)24(28)25-23(21)27/h3-13H,1-2H3,(H,25,27,28)
InChIKeyCLJGUNMELXYZAC-UHFFFAOYSA-N
XLogP3.78
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione?
The IUPAC name of 4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione (CID 90867045) is 4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione.
What is the SMILES notation for 4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione?
The canonical SMILES for 4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione is CN(C)c1cccc2c(S(=O)(=O)c3cc4ccccc4c4c3C(=O)NC4=O)cccc12.
What is the InChIKey of 4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione?
The InChIKey is CLJGUNMELXYZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S/c1-26(2)18-11-5-10-17-16(18)9-6-12-19(17)31(29,30)20-13-14-7-3-4-8-15(14)21-22(20)24(28)25-23(21)27/h3-13H,1-2H3,(H,25,27,28).
What are the key properties of 4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione?
4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione has a molecular weight of 430.49 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzo[e]isoindole-1,3-dione is sourced from PubChem (CID 90867045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).