3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide

C25H19N5O5S2 — CID 25046005

About 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide

3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide (PubChem CID 25046005) has the molecular formula C25H19N5O5S2 and a molecular weight of 533.59 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide
• PubChem CID: 25046005
• Molecular Formula: C25H19N5O5S2
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.08
• IUPAC Name: 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)cc2)s1
• InChI: InChI=1S/C25H19N5O5S2/c1-2-21-27-28-25(36-21)29-37(34,35)18-12-10-16(11-13-18)26-22(31)15-6-5-7-17(14-15)30-23(32)19-8-3-4-9-20(19)24(30)33/h3-14H,2H2,1H3,(H,26,31)(H,28,29)
• InChIKey: GXGSYQQURAVJNK-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide?

The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide (CID 25046005) is 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide.

What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide?

The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)cc2)s1.

What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide?

The InChIKey is GXGSYQQURAVJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O5S2/c1-2-21-27-28-25(36-21)29-37(34,35)18-12-10-16(11-13-18)26-22(31)15-6-5-7-17(14-15)30-23(32)19-8-3-4-9-20(19)24(30)33/h3-14H,2H2,1H3,(H,26,31)(H,28,29).

What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide?

3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 533.59 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 25046005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).