N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide

C31H37N5O5S — CID 3336490

About N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide (PubChem CID 3336490) has the molecular formula C31H37N5O5S and a molecular weight of 591.73 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide.

Molecular Properties

• Compound Name: N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide
• PubChem CID: 3336490
• Molecular Formula: C31H37N5O5S
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.25
• IUPAC Name: N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide
• SMILES: Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1
• InChI: InChI=1S/C31H37N5O5S/c1-22-21-28(33-23(2)32-22)35-42(40,41)25-18-16-24(17-19-25)34-29(37)15-9-7-5-3-4-6-8-12-20-36-30(38)26-13-10-11-14-27(26)31(36)39/h10-11,13-14,16-19,21H,3-9,12,15,20H2,1-2H3,(H,34,37)(H,32,33,35)
• InChIKey: NTSCRVACPCNBMR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide?

The IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide (CID 3336490) is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide.

What is the SMILES notation for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide?

The canonical SMILES for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1.

What is the InChIKey of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide?

The InChIKey is NTSCRVACPCNBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5S/c1-22-21-28(33-23(2)32-22)35-42(40,41)25-18-16-24(17-19-25)34-29(37)15-9-7-5-3-4-6-8-12-20-36-30(38)26-13-10-11-14-27(26)31(36)39/h10-11,13-14,16-19,21H,3-9,12,15,20H2,1-2H3,(H,34,37)(H,32,33,35).

What are the key properties of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide?

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide has a molecular weight of 591.73 g/mol, XLogP of 5.64, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide is sourced from PubChem (CID 3336490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).