[1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C24H28N4O5S3 — CID 16829054

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

[1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 16829054) has the molecular formula C24H28N4O5S3 and a molecular weight of 548.71 g/mol. Its IUPAC name is [1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• PubChem CID: 16829054
• Molecular Formula: C24H28N4O5S3
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.12
• IUPAC Name: [1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• SMILES: CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)C4CCCN(S(=O)(=O)c5ccccc5)C4)CC3)nc12
• InChI: InChI=1S/C24H28N4O5S3/c1-35(30,31)21-11-5-10-20-22(21)25-24(34-20)27-15-13-26(14-16-27)23(29)18-7-6-12-28(17-18)36(32,33)19-8-3-2-4-9-19/h2-5,8-11,18H,6-7,12-17H2,1H3
• InChIKey: VPEFJYSAZKAWCH-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 107.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 16829054) is [1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

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

The canonical SMILES for [1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)C4CCCN(S(=O)(=O)c5ccccc5)C4)CC3)nc12.

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

The InChIKey is VPEFJYSAZKAWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S3/c1-35(30,31)21-11-5-10-20-22(21)25-24(34-20)27-15-13-26(14-16-27)23(29)18-7-6-12-28(17-18)36(32,33)19-8-3-2-4-9-19/h2-5,8-11,18H,6-7,12-17H2,1H3.

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

[1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 548.71 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16829054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).