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

C22H23N5O6S2 — CID 23791142

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)C2CCCCN2S(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C22H23N5O6S2/c1-14(28)23-15-8-10-16(11-9-15)24-20(29)13-33-22(30)18-6-2-3-12-27(18)35(31,32)19-7-4-5-17-21(19)26-34-25-17/h4-5,7-11,18H,2-3,6,12-13H2,1H3,(H,23,28)(H,24,29)
InChIKeyUWIDAXQAPIAYID-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.37
Rot. Bonds7

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

[2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate (PubChem CID 23791142) has the molecular formula C22H23N5O6S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
PubChem CID23791142
Molecular FormulaC22H23N5O6S2
Molecular Weight517.59 g/mol
Exact Mass517.11
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)C2CCCCN2S(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C22H23N5O6S2/c1-14(28)23-15-8-10-16(11-9-15)24-20(29)13-33-22(30)18-6-2-3-12-27(18)35(31,32)19-7-4-5-17-21(19)26-34-25-17/h4-5,7-11,18H,2-3,6,12-13H2,1H3,(H,23,28)(H,24,29)
InChIKeyUWIDAXQAPIAYID-UHFFFAOYSA-N
XLogP2.37
TPSA147.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-carbamoylanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 23988401
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 23960001
[2-(2-bromophenyl)-2-oxoethyl] (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 2412720
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 92665087
ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 92665080
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 20862294
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036389
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromo-3-methylphenyl)pyrrolidine-2-carboxamide
CID 92665061
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
CID 124718845
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chlorophenyl)pyrrolidine-2-carboxamide
CID 20862295

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate (CID 23791142) is [2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)C2CCCCN2S(=O)(=O)c2cccc3nsnc23)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate?
The InChIKey is UWIDAXQAPIAYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6S2/c1-14(28)23-15-8-10-16(11-9-15)24-20(29)13-33-22(30)18-6-2-3-12-27(18)35(31,32)19-7-4-5-17-21(19)26-34-25-17/h4-5,7-11,18H,2-3,6,12-13H2,1H3,(H,23,28)(H,24,29).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate?
[2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate has a molecular weight of 517.59 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 23791142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).