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

C23H26N4O7S2 — CID 23960001

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

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate (PubChem CID 23960001) has the molecular formula C23H26N4O7S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
• PubChem CID: 23960001
• Molecular Formula: C23H26N4O7S2
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.12
• IUPAC Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
• SMILES: COc1ccc(CNC(=O)COC(=O)C2CCCCN2S(=O)(=O)c2cccc3nsnc23)cc1OC
• InChI: InChI=1S/C23H26N4O7S2/c1-32-18-10-9-15(12-19(18)33-2)13-24-21(28)14-34-23(29)17-7-3-4-11-27(17)36(30,31)20-8-5-6-16-22(20)26-35-25-16/h5-6,8-10,12,17H,3-4,7,11,13-14H2,1-2H3,(H,24,28)
• InChIKey: RWWDRGXMDKHPHC-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 137.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate (CID 23960001) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate.

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

The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate is COc1ccc(CNC(=O)COC(=O)C2CCCCN2S(=O)(=O)c2cccc3nsnc23)cc1OC.

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

The InChIKey is RWWDRGXMDKHPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O7S2/c1-32-18-10-9-15(12-19(18)33-2)13-24-21(28)14-34-23(29)17-7-3-4-11-27(17)36(30,31)20-8-5-6-16-22(20)26-35-25-16/h5-6,8-10,12,17H,3-4,7,11,13-14H2,1-2H3,(H,24,28).

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

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate has a molecular weight of 534.62 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 23960001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).