4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C25H29N5O3S2 — CID 59466164

About 4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59466164) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 59466164
• Molecular Formula: C25H29N5O3S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.17
• IUPAC Name: 4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: Cc1ccc(N2CCN([C@H]3CCN(c4ccc(S(=O)(=O)Nc5nccs5)cc4)C3=O)CC2)cc1C
• InChI: InChI=1S/C25H29N5O3S2/c1-18-3-4-21(17-19(18)2)28-12-14-29(15-13-28)23-9-11-30(24(23)31)20-5-7-22(8-6-20)35(32,33)27-25-26-10-16-34-25/h3-8,10,16-17,23H,9,11-15H2,1-2H3,(H,26,27)/t23-/m0/s1
• InChIKey: HKHDSROWXBUVLD-QHCPKHFHSA-N
• XLogP: 3.49
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59466164) is 4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1ccc(N2CCN([C@H]3CCN(c4ccc(S(=O)(=O)Nc5nccs5)cc4)C3=O)CC2)cc1C.

What is the InChIKey of 4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is HKHDSROWXBUVLD-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c1-18-3-4-21(17-19(18)2)28-12-14-29(15-13-28)23-9-11-30(24(23)31)20-5-7-22(8-6-20)35(32,33)27-25-26-10-16-34-25/h3-8,10,16-17,23H,9,11-15H2,1-2H3,(H,26,27)/t23-/m0/s1.

What are the key properties of 4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 511.67 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59466164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).