(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate

C16H18N2O8S — CID 167361533

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)c1ccccc1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H18N2O8S/c1-16(2,3)25-15(22)17-27(23,24)11-7-5-4-6-10(11)14(21)26-18-12(19)8-9-13(18)20/h4-7H,8-9H2,1-3H3,(H,17,22)
InChIKeyZVCHTNUEBHLFQV-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.12
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate (PubChem CID 167361533) has the molecular formula C16H18N2O8S and a molecular weight of 398.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate
PubChem CID167361533
Molecular FormulaC16H18N2O8S
Molecular Weight398.39 g/mol
Exact Mass398.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)c1ccccc1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H18N2O8S/c1-16(2,3)25-15(22)17-27(23,24)11-7-5-4-6-10(11)14(21)26-18-12(19)8-9-13(18)20/h4-7H,8-9H2,1-3H3,(H,17,22)
InChIKeyZVCHTNUEBHLFQV-UHFFFAOYSA-N
XLogP1.12
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate (CID 167361533) is (2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate is CC(C)(C)OC(=O)NS(=O)(=O)c1ccccc1C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate?
The InChIKey is ZVCHTNUEBHLFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O8S/c1-16(2,3)25-15(22)17-27(23,24)11-7-5-4-6-10(11)14(21)26-18-12(19)8-9-13(18)20/h4-7H,8-9H2,1-3H3,(H,17,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate has a molecular weight of 398.39 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoate is sourced from PubChem (CID 167361533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).