methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate

C16H12N2O6S — CID 155807963

IUPACmethyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIInChI=1S/C16H12N2O6S/c1-24-16(21)9-2-7-12-13(8-9)15(20)18(14(12)19)10-3-5-11(6-4-10)25(17,22)23/h2-8H,1H3,(H2,17,22,23)
InChIKeyOWABLTCENMSAGE-UHFFFAOYSA-N
MW360.35 g/mol
LogP0.92
Rot. Bonds3

About methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate

methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate (PubChem CID 155807963) has the molecular formula C16H12N2O6S and a molecular weight of 360.35 g/mol. Its IUPAC name is methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate
PubChem CID155807963
Molecular FormulaC16H12N2O6S
Molecular Weight360.35 g/mol
Exact Mass360.04
IUPAC Namemethyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIInChI=1S/C16H12N2O6S/c1-24-16(21)9-2-7-12-13(8-9)15(20)18(14(12)19)10-3-5-11(6-4-10)25(17,22)23/h2-8H,1H3,(H2,17,22,23)
InChIKeyOWABLTCENMSAGE-UHFFFAOYSA-N
XLogP0.92
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate?
The IUPAC name of methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate (CID 155807963) is methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate.
What is the SMILES notation for methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate?
The canonical SMILES for methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O.
What is the InChIKey of methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate?
The InChIKey is OWABLTCENMSAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6S/c1-24-16(21)9-2-7-12-13(8-9)15(20)18(14(12)19)10-3-5-11(6-4-10)25(17,22)23/h2-8H,1H3,(H2,17,22,23).
What are the key properties of methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate?
methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate has a molecular weight of 360.35 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindole-5-carboxylate is sourced from PubChem (CID 155807963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).