ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate

C21H29N3O8S — CID 24816719

IUPACethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C21H29N3O8S/c1-4-31-21(28)16-9-11-24(12-10-16)19(26)14-32-20(27)13-23(3)33(29,30)18-7-5-17(6-8-18)22-15(2)25/h5-8,16H,4,9-14H2,1-3H3,(H,22,25)
InChIKeyISAYVVIERUKHHH-UHFFFAOYSA-N
MW483.54 g/mol
LogP0.61
Rot. Bonds9

About ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 24816719) has the molecular formula C21H29N3O8S and a molecular weight of 483.54 g/mol. Its IUPAC name is ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID24816719
Molecular FormulaC21H29N3O8S
Molecular Weight483.54 g/mol
Exact Mass483.17
IUPAC Nameethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C21H29N3O8S/c1-4-31-21(28)16-9-11-24(12-10-16)19(26)14-32-20(27)13-23(3)33(29,30)18-7-5-17(6-8-18)22-15(2)25/h5-8,16H,4,9-14H2,1-3H3,(H,22,25)
InChIKeyISAYVVIERUKHHH-UHFFFAOYSA-N
XLogP0.61
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 5166849
1-(4-Acetylamino-benzenesulfonyl)-piperidine-4-carboxylic acid
CID 788623
Ethyl 2-(1-{[4-(acetylamino)phenyl]sulfonyl}-3-oxo-2-piperazinyl)acetate
CID 3767273
1-[4-(Morpholine-4-sulfonyl)-phenyl]-piperidine-4-carboxylic acid isobutyl-amide
CID 648784
N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 832695
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2085548
(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 2549829
Ethyl 4-oxo-4-(4-piperidin-1-ylsulfonylanilino)butanoate
CID 2905301
Methyl (4-((3-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl)sulfonyl)phenyl)carbamate
CID 2936374
Ethyl 2-(N-benzyl4-acetamidobenzenesulfonamido)acetate
CID 3239570
[2-(Cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 3491776

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate (CID 24816719) is ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is ISAYVVIERUKHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O8S/c1-4-31-21(28)16-9-11-24(12-10-16)19(26)14-32-20(27)13-23(3)33(29,30)18-7-5-17(6-8-18)22-15(2)25/h5-8,16H,4,9-14H2,1-3H3,(H,22,25).
What are the key properties of ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 483.54 g/mol, XLogP of 0.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 24816719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).