2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide

C28H26N6O5S2 — CID 4096741

IUPAC2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESC=CCn1c(CCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C28H26N6O5S2/c1-2-15-33-23(31-32-28(33)40-17-24(35)30-19-11-13-20(14-12-19)41(29,38)39)10-5-16-34-26(36)21-8-3-6-18-7-4-9-22(25(18)21)27(34)37/h2-4,6-9,11-14H,1,5,10,15-17H2,(H,30,35)(H2,29,38,39)
InChIKeyZMRUQYJSRLCLLA-UHFFFAOYSA-N
MW590.69 g/mol
LogP3.22
Rot. Bonds11

About 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide

2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 4096741) has the molecular formula C28H26N6O5S2 and a molecular weight of 590.69 g/mol. Its IUPAC name is 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID4096741
Molecular FormulaC28H26N6O5S2
Molecular Weight590.69 g/mol
Exact Mass590.14
IUPAC Name2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESC=CCn1c(CCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C28H26N6O5S2/c1-2-15-33-23(31-32-28(33)40-17-24(35)30-19-11-13-20(14-12-19)41(29,38)39)10-5-16-34-26(36)21-8-3-6-18-7-4-9-22(25(18)21)27(34)37/h2-4,6-9,11-14H,1,5,10,15-17H2,(H,30,35)(H2,29,38,39)
InChIKeyZMRUQYJSRLCLLA-UHFFFAOYSA-N
XLogP3.22
TPSA157.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.69
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 4096741) is 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is C=CCn1c(CCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is ZMRUQYJSRLCLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O5S2/c1-2-15-33-23(31-32-28(33)40-17-24(35)30-19-11-13-20(14-12-19)41(29,38)39)10-5-16-34-26(36)21-8-3-6-18-7-4-9-22(25(18)21)27(34)37/h2-4,6-9,11-14H,1,5,10,15-17H2,(H,30,35)(H2,29,38,39).
What are the key properties of 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 590.69 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 4096741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).