[2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate

C20H18BrN3O5S2 — CID 2412720

About [2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate

[2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate (PubChem CID 2412720) has the molecular formula C20H18BrN3O5S2 and a molecular weight of 524.42 g/mol. Its IUPAC name is [2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
• PubChem CID: 2412720
• Molecular Formula: C20H18BrN3O5S2
• Molecular Weight: 524.42 g/mol
• Exact Mass: 522.99
• IUPAC Name: [2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
• SMILES: O=C(COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)c1ccccc1Br
• InChI: InChI=1S/C20H18BrN3O5S2/c21-14-7-2-1-6-13(14)17(25)12-29-20(26)16-9-3-4-11-24(16)31(27,28)18-10-5-8-15-19(18)23-30-22-15/h1-2,5-8,10,16H,3-4,9,11-12H2/t16-/m0/s1
• InChIKey: TVKDQQNXNSNGCE-INIZCTEOSA-N
• XLogP: 3.42
• TPSA: 106.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate?

The IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate (CID 2412720) is [2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate.

What is the SMILES notation for [2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate?

The canonical SMILES for [2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)c1ccccc1Br.

What is the InChIKey of [2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate?

The InChIKey is TVKDQQNXNSNGCE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18BrN3O5S2/c21-14-7-2-1-6-13(14)17(25)12-29-20(26)16-9-3-4-11-24(16)31(27,28)18-10-5-8-15-19(18)23-30-22-15/h1-2,5-8,10,16H,3-4,9,11-12H2/t16-/m0/s1.

What are the key properties of [2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate?

[2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate has a molecular weight of 524.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 2412720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).