(2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate

C16H19N3O7S — CID 177025196

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate
SMILESNCCCCC(=O)NS(=O)(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C16H19N3O7S/c17-10-2-1-3-13(20)18-27(24,25)12-6-4-11(5-7-12)16(23)26-19-14(21)8-9-15(19)22/h4-7H,1-3,8-10,17H2,(H,18,20)
InChIKeyLFVTUDXETKWLJE-UHFFFAOYSA-N
MW397.41 g/mol
LogP-0.16
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate

(2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate (PubChem CID 177025196) has the molecular formula C16H19N3O7S and a molecular weight of 397.41 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate
PubChem CID177025196
Molecular FormulaC16H19N3O7S
Molecular Weight397.41 g/mol
Exact Mass397.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate
SMILESNCCCCC(=O)NS(=O)(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C16H19N3O7S/c17-10-2-1-3-13(20)18-27(24,25)12-6-4-11(5-7-12)16(23)26-19-14(21)8-9-15(19)22/h4-7H,1-3,8-10,17H2,(H,18,20)
InChIKeyLFVTUDXETKWLJE-UHFFFAOYSA-N
XLogP-0.16
TPSA152.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-N-[4-(2-aminoethyl)phenyl]sulfonylhexanamide
CID 110839422
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
(2,5-dioxopyrrolidin-1-yl) 4-[(ethenylsulfonylamino)methyl]benzoate
CID 101232198
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium
CID 140580661
(2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid
CID 158084987
(2,5-dioxopyrrolidin-1-yl) 4-(thiophen-2-ylsulfonylamino)benzoate
CID 86641213
(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate
CID 89373287
5-amino-N-methylsulfonylpentanamide
CID 103287281
(2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate
CID 50739417
N,N'-bis[(4-acetamidophenyl)sulfonyl]heptanediamide
CID 102513773

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate (CID 177025196) is (2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate is NCCCCC(=O)NS(=O)(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate?
The InChIKey is LFVTUDXETKWLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O7S/c17-10-2-1-3-13(20)18-27(24,25)12-6-4-11(5-7-12)16(23)26-19-14(21)8-9-15(19)22/h4-7H,1-3,8-10,17H2,(H,18,20).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate has a molecular weight of 397.41 g/mol, XLogP of -0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate is sourced from PubChem (CID 177025196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).