ethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate

C16H22N2O5S — CID 2905048

IUPACethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)C1
InChIInChI=1S/C16H22N2O5S/c1-3-23-16(20)13-5-4-10-18(11-13)24(21,22)15-8-6-14(7-9-15)17-12(2)19/h6-9,13H,3-5,10-11H2,1-2H3,(H,17,19)
InChIKeyUNZIWRXTMMZSLN-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.61
Rot. Bonds5

About ethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate

ethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 2905048) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID2905048
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Nameethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)C1
InChIInChI=1S/C16H22N2O5S/c1-3-23-16(20)13-5-4-10-18(11-13)24(21,22)15-8-6-14(7-9-15)17-12(2)19/h6-9,13H,3-5,10-11H2,1-2H3,(H,17,19)
InChIKeyUNZIWRXTMMZSLN-UHFFFAOYSA-N
XLogP1.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Acetylamino-benzenesulfonyl)-piperidine-3-carboxylic acid
CID 2770164
2,2-dimethyl-3-(2-methylprop-1-en-1-yl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]cyclopropanecarboxamide
CID 5298782
Ethyl 1-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-3-carboxylate
CID 15990562
1-(4-Acetylamino-benzenesulfonyl)-piperidine-4-carboxylic acid
CID 788623
Methyl 4-{[3-(azepan-1-ylcarbonyl)piperidin-1-yl]sulfonyl}phenylcarbamate
CID 2936379
Ethyl 2-(1-{[4-(acetylamino)phenyl]sulfonyl}-3-oxo-2-piperazinyl)acetate
CID 3767273
ethyl (1S,3R)-3-({[4-(acetylamino)phenyl]sulfonyl}amino)cyclohexanecarboxylate
CID 657995
N-[4-(4-morpholinylsulfonyl)phenyl]butanamide
CID 832695
N-[4-(4-morpholinylsulfonyl)phenyl]cyclohexanecarboxamide
CID 1105149
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
3-(4-Acetylamino-benzenesulfonylamino)-cyclohexanecarboxylic acid ethyl ester
CID 3112773

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate (CID 2905048) is ethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)C1.
What is the InChIKey of ethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is UNZIWRXTMMZSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-23-16(20)13-5-4-10-18(11-13)24(21,22)15-8-6-14(7-9-15)17-12(2)19/h6-9,13H,3-5,10-11H2,1-2H3,(H,17,19).
What are the key properties of ethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 2905048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).