N-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide

C22H18N4O6S — CID 4846116

IUPACN-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)cc1S(N)(=O)=O
InChIInChI=1S/C22H18N4O6S/c1-32-18-5-3-15(11-19(18)33(23,30)31)25-20(27)14-2-4-16-17(10-14)22(29)26(21(16)28)12-13-6-8-24-9-7-13/h2-11H,12H2,1H3,(H,25,27)(H2,23,30,31)
InChIKeyFEXSLYNDJSERQP-UHFFFAOYSA-N
MW466.48 g/mol
LogP1.79
Rot. Bonds6

About N-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide

N-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide (PubChem CID 4846116) has the molecular formula C22H18N4O6S and a molecular weight of 466.48 g/mol. Its IUPAC name is N-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
PubChem CID4846116
Molecular FormulaC22H18N4O6S
Molecular Weight466.48 g/mol
Exact Mass466.09
IUPAC NameN-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)cc1S(N)(=O)=O
InChIInChI=1S/C22H18N4O6S/c1-32-18-5-3-15(11-19(18)33(23,30)31)25-20(27)14-2-4-16-17(10-14)22(29)26(21(16)28)12-13-6-8-24-9-7-13/h2-11H,12H2,1H3,(H,25,27)(H2,23,30,31)
InChIKeyFEXSLYNDJSERQP-UHFFFAOYSA-N
XLogP1.79
TPSA148.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide (CID 4846116) is N-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)cc1S(N)(=O)=O.
What is the InChIKey of N-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
The InChIKey is FEXSLYNDJSERQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6S/c1-32-18-5-3-15(11-19(18)33(23,30)31)25-20(27)14-2-4-16-17(10-14)22(29)26(21(16)28)12-13-6-8-24-9-7-13/h2-11H,12H2,1H3,(H,25,27)(H2,23,30,31).
What are the key properties of N-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
N-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide has a molecular weight of 466.48 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-sulfamoylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 4846116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).