N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide

C26H28N4O6S3 — CID 25036325

About N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide

N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide (PubChem CID 25036325) has the molecular formula C26H28N4O6S3 and a molecular weight of 588.73 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide
• PubChem CID: 25036325
• Molecular Formula: C26H28N4O6S3
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.12
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide
• SMILES: NS(=O)(=O)c1ccc(N2C(=O)CC(N(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3cccs3)C2=O)cc1
• InChI: InChI=1S/C26H28N4O6S3/c27-38(33,34)22-10-8-20(9-11-22)29-24(31)17-23(26(29)32)30(39(35,36)25-7-4-16-37-25)21-12-14-28(15-13-21)18-19-5-2-1-3-6-19/h1-11,16,21,23H,12-15,17-18H2,(H2,27,33,34)
• InChIKey: MAOAVXLGRIISRK-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 138.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
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 N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide (CID 25036325) is N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide is NS(=O)(=O)c1ccc(N2C(=O)CC(N(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3cccs3)C2=O)cc1.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide?

The InChIKey is MAOAVXLGRIISRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6S3/c27-38(33,34)22-10-8-20(9-11-22)29-24(31)17-23(26(29)32)30(39(35,36)25-7-4-16-37-25)21-12-14-28(15-13-21)18-19-5-2-1-3-6-19/h1-11,16,21,23H,12-15,17-18H2,(H2,27,33,34).

What are the key properties of N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide?

N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide has a molecular weight of 588.73 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 25036325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).