4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

C22H25N3O5S3 — CID 25319947

About 4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 25319947) has the molecular formula C22H25N3O5S3 and a molecular weight of 507.66 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
• PubChem CID: 25319947
• Molecular Formula: C22H25N3O5S3
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.10
• IUPAC Name: 4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
• SMILES: CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)nc12
• InChI: InChI=1S/C22H25N3O5S3/c1-32(27,28)19-10-5-9-18-21(19)23-22(31-18)25-14-12-24(13-15-25)20(26)11-6-16-33(29,30)17-7-3-2-4-8-17/h2-5,7-10H,6,11-16H2,1H3
• InChIKey: QTKIJYKZLPHGOK-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 104.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?

The IUPAC name of 4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (CID 25319947) is 4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)nc12.

What is the InChIKey of 4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?

The InChIKey is QTKIJYKZLPHGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S3/c1-32(27,28)19-10-5-9-18-21(19)23-22(31-18)25-14-12-24(13-15-25)20(26)11-6-16-33(29,30)17-7-3-2-4-8-17/h2-5,7-10H,6,11-16H2,1H3.

What are the key properties of 4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?

4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 507.66 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 25319947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).