1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide

C25H18N6O5S — CID 2093797

IUPAC1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O
InChIInChI=1S/C25H18N6O5S/c32-22(29-18-3-5-19(6-4-18)37(35,36)30-25-27-10-1-11-28-25)17-2-7-20-21(14-17)24(34)31(23(20)33)15-16-8-12-26-13-9-16/h1-14H,15H2,(H,29,32)(H,27,28,30)
InChIKeyHFHNIYNEPBSEFD-UHFFFAOYSA-N
MW514.52 g/mol
LogP2.72
Rot. Bonds7

About 1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide

1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide (PubChem CID 2093797) has the molecular formula C25H18N6O5S and a molecular weight of 514.52 g/mol. Its IUPAC name is 1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide
PubChem CID2093797
Molecular FormulaC25H18N6O5S
Molecular Weight514.52 g/mol
Exact Mass514.11
IUPAC Name1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O
InChIInChI=1S/C25H18N6O5S/c32-22(29-18-3-5-19(6-4-18)37(35,36)30-25-27-10-1-11-28-25)17-2-7-20-21(14-17)24(34)31(23(20)33)15-16-8-12-26-13-9-16/h1-14H,15H2,(H,29,32)(H,27,28,30)
InChIKeyHFHNIYNEPBSEFD-UHFFFAOYSA-N
XLogP2.72
TPSA151.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(Pyrimidin-2-ylsulfamoyl)-phenyl]-benzamide
CID 1084460
4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
2-(4-methylphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]quinoline-4-carboxamide
CID 1292635
4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide
CID 70687971
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide
CID 70696317
3-[[4-(4,4-Dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 163364236
3,3-dimethyl-5-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2H-isoindol-1-one
CID 169080976
4,4-Dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169081031
N-(4-{[(4,6-dimethylpyrimidin-2-yl)amino]sulfonyl}phenyl)-3-(1,3-dioxobenzo[c] azolidin-2-yl)propanamide
CID 1112284
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-2-phenylquinoline-4-carboxamide
CID 1212428
4-(2-oxopyrrolidin-1-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2087860
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2147304

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide?
The IUPAC name of 1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide (CID 2093797) is 1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide.
What is the SMILES notation for 1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide?
The canonical SMILES for 1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O.
What is the InChIKey of 1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide?
The InChIKey is HFHNIYNEPBSEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O5S/c32-22(29-18-3-5-19(6-4-18)37(35,36)30-25-27-10-1-11-28-25)17-2-7-20-21(14-17)24(34)31(23(20)33)15-16-8-12-26-13-9-16/h1-14H,15H2,(H,29,32)(H,27,28,30).
What are the key properties of 1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide?
1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide has a molecular weight of 514.52 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(pyridin-4-ylmethyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]isoindole-5-carboxamide is sourced from PubChem (CID 2093797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).