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

C18H16N2O6S — CID 155807954

IUPACmethyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIInChI=1S/C18H16N2O6S/c1-26-18(23)12-4-7-14-15(10-12)17(22)20(16(14)21)9-8-11-2-5-13(6-3-11)27(19,24)25/h2-7,10H,8-9H2,1H3,(H2,19,24,25)
InChIKeyNRKNVLOSELMEIT-UHFFFAOYSA-N
MW388.40 g/mol
LogP0.96
Rot. Bonds5

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

methyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate (PubChem CID 155807954) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is methyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate
PubChem CID155807954
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Namemethyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIInChI=1S/C18H16N2O6S/c1-26-18(23)12-4-7-14-15(10-12)17(22)20(16(14)21)9-8-11-2-5-13(6-3-11)27(19,24)25/h2-7,10H,8-9H2,1H3,(H2,19,24,25)
InChIKeyNRKNVLOSELMEIT-UHFFFAOYSA-N
XLogP0.96
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 50.96
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-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate?
The IUPAC name of methyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate (CID 155807954) is methyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate.
What is the SMILES notation for methyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate?
The canonical SMILES for methyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C2=O.
What is the InChIKey of methyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate?
The InChIKey is NRKNVLOSELMEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-26-18(23)12-4-7-14-15(10-12)17(22)20(16(14)21)9-8-11-2-5-13(6-3-11)27(19,24)25/h2-7,10H,8-9H2,1H3,(H2,19,24,25).
What are the key properties of methyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate?
methyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 0.96, 5 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-[2-(4-sulfamoylphenyl)ethyl]isoindole-5-carboxylate is sourced from PubChem (CID 155807954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).