[1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate

C25H16N6O6S — CID 171347817

IUPAC[1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESN#Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)cc3C2=O)cc1
InChIInChI=1S/C25H16N6O6S/c26-12-15-1-4-19(5-2-15)31-23(32)21-10-3-16(11-22(21)24(31)33)25(34)37-14-17-13-30(29-28-17)18-6-8-20(9-7-18)38(27,35)36/h1-11,13H,14H2,(H2,27,35,36)
InChIKeyWNAIWAZVDQQDMK-UHFFFAOYSA-N
MW528.51 g/mol
LogP1.94
Rot. Bonds6

About [1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate

[1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 171347817) has the molecular formula C25H16N6O6S and a molecular weight of 528.51 g/mol. Its IUPAC name is [1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID171347817
Molecular FormulaC25H16N6O6S
Molecular Weight528.51 g/mol
Exact Mass528.09
IUPAC Name[1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESN#Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)cc3C2=O)cc1
InChIInChI=1S/C25H16N6O6S/c26-12-15-1-4-19(5-2-15)31-23(32)21-10-3-16(11-22(21)24(31)33)25(34)37-14-17-13-30(29-28-17)18-6-8-20(9-7-18)38(27,35)36/h1-11,13H,14H2,(H2,27,35,36)
InChIKeyWNAIWAZVDQQDMK-UHFFFAOYSA-N
XLogP1.94
TPSA178.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 171347817) is [1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate is N#Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)cc3C2=O)cc1.
What is the InChIKey of [1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is WNAIWAZVDQQDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N6O6S/c26-12-15-1-4-19(5-2-15)31-23(32)21-10-3-16(11-22(21)24(31)33)25(34)37-14-17-13-30(29-28-17)18-6-8-20(9-7-18)38(27,35)36/h1-11,13H,14H2,(H2,27,35,36).
What are the key properties of [1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate?
[1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 528.51 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-sulfamoylphenyl)triazol-4-yl]methyl 2-(4-cyanophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 171347817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).