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

C21H21N5O6S2 — CID 23988401

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

[2-(2-carbamoylanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate (PubChem CID 23988401) has the molecular formula C21H21N5O6S2 and a molecular weight of 503.56 g/mol. Its IUPAC name is [2-(2-carbamoylanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-(2-carbamoylanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
• PubChem CID: 23988401
• Molecular Formula: C21H21N5O6S2
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.09
• IUPAC Name: [2-(2-carbamoylanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
• SMILES: NC(=O)c1ccccc1NC(=O)COC(=O)C1CCCCN1S(=O)(=O)c1cccc2nsnc12
• InChI: InChI=1S/C21H21N5O6S2/c22-20(28)13-6-1-2-7-14(13)23-18(27)12-32-21(29)16-9-3-4-11-26(16)34(30,31)17-10-5-8-15-19(17)25-33-24-15/h1-2,5-8,10,16H,3-4,9,11-12H2,(H2,22,28)(H,23,27)
• InChIKey: POQNIXAXGLLLMN-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 161.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-(2-carbamoylanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate (CID 23988401) is [2-(2-carbamoylanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate.

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

The canonical SMILES for [2-(2-carbamoylanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate is NC(=O)c1ccccc1NC(=O)COC(=O)C1CCCCN1S(=O)(=O)c1cccc2nsnc12.

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

The InChIKey is POQNIXAXGLLLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6S2/c22-20(28)13-6-1-2-7-14(13)23-18(27)12-32-21(29)16-9-3-4-11-26(16)34(30,31)17-10-5-8-15-19(17)25-33-24-15/h1-2,5-8,10,16H,3-4,9,11-12H2,(H2,22,28)(H,23,27).

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

[2-(2-carbamoylanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-carbamoylanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 23988401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).