3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide

C24H25N5O4S2 — CID 122654004

About 3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide

3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide (PubChem CID 122654004) has the molecular formula C24H25N5O4S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide
• PubChem CID: 122654004
• Molecular Formula: C24H25N5O4S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.13
• IUPAC Name: 3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1cccc(-c2cccc(N3CC(N4CCN(C(=O)c5nccs5)CC4)CC3=O)c2)c1
• InChI: InChI=1S/C24H25N5O4S2/c25-35(32,33)21-6-2-4-18(14-21)17-3-1-5-19(13-17)29-16-20(15-22(29)30)27-8-10-28(11-9-27)24(31)23-26-7-12-34-23/h1-7,12-14,20H,8-11,15-16H2,(H2,25,32,33)
• InChIKey: YWIBBGKUNVAALH-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 116.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide?

The IUPAC name of 3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide (CID 122654004) is 3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cccc(N3CC(N4CCN(C(=O)c5nccs5)CC4)CC3=O)c2)c1.

What is the InChIKey of 3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide?

The InChIKey is YWIBBGKUNVAALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S2/c25-35(32,33)21-6-2-4-18(14-21)17-3-1-5-19(13-17)29-16-20(15-22(29)30)27-8-10-28(11-9-27)24(31)23-26-7-12-34-23/h1-7,12-14,20H,8-11,15-16H2,(H2,25,32,33).

What are the key properties of 3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide?

3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide has a molecular weight of 511.63 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 122654004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).