N-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide

C19H19N3O6S — CID 4830720

IUPACN-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C19H19N3O6S/c1-10(23)21-29(27,28)14-6-4-13(5-7-14)20-15(24)9-22-18(25)16-11-2-3-12(8-11)17(16)19(22)26/h2-7,11-12,16-17H,8-9H2,1H3,(H,20,24)(H,21,23)
InChIKeyZTMRESZQNUGLTB-UHFFFAOYSA-N
MW417.44 g/mol
LogP0.26
Rot. Bonds5

About N-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide

N-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (PubChem CID 4830720) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
PubChem CID4830720
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC NameN-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C19H19N3O6S/c1-10(23)21-29(27,28)14-6-4-13(5-7-14)20-15(24)9-22-18(25)16-11-2-3-12(8-11)17(16)19(22)26/h2-7,11-12,16-17H,8-9H2,1H3,(H,20,24)(H,21,23)
InChIKeyZTMRESZQNUGLTB-UHFFFAOYSA-N
XLogP0.26
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (CID 4830720) is N-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.
What is the SMILES notation for N-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The canonical SMILES for N-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is CC(=O)NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
What is the InChIKey of N-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The InChIKey is ZTMRESZQNUGLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-10(23)21-29(27,28)14-6-4-13(5-7-14)20-15(24)9-22-18(25)16-11-2-3-12(8-11)17(16)19(22)26/h2-7,11-12,16-17H,8-9H2,1H3,(H,20,24)(H,21,23).
What are the key properties of N-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
N-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide has a molecular weight of 417.44 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylsulfamoyl)phenyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is sourced from PubChem (CID 4830720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).