4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

C27H33N3O5S — CID 4012122

About 4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 4012122) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is 4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 4012122
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: 4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
• SMILES: Cc1ccc(C2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCCCC2)cc1
• InChI: InChI=1S/C27H33N3O5S/c1-19-7-9-20(10-8-19)24-23(25(31)21-11-13-22(14-12-21)36(34,35)28(2)3)26(32)27(33)30(24)18-17-29-15-5-4-6-16-29/h7-14,24,31H,4-6,15-18H2,1-3H3
• InChIKey: QCAWVMVPYWZRGL-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (CID 4012122) is 4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is Cc1ccc(C2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCCCC2)cc1.

What is the InChIKey of 4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is QCAWVMVPYWZRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-19-7-9-20(10-8-19)24-23(25(31)21-11-13-22(14-12-21)36(34,35)28(2)3)26(32)27(33)30(24)18-17-29-15-5-4-6-16-29/h7-14,24,31H,4-6,15-18H2,1-3H3.

What are the key properties of 4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 511.64 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4012122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).