ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate

C16H21ClN2O5S — CID 2813584

IUPACethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(C)=O)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClN2O5S/c1-3-24-16(21)12-6-8-19(9-7-12)25(22,23)13-4-5-15(14(17)10-13)18-11(2)20/h4-5,10,12H,3,6-9H2,1-2H3,(H,18,20)
InChIKeyGJNIADZFJVQTRJ-UHFFFAOYSA-N
MW388.87 g/mol
LogP2.26
Rot. Bonds5

About ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 2813584) has the molecular formula C16H21ClN2O5S and a molecular weight of 388.87 g/mol. Its IUPAC name is ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID2813584
Molecular FormulaC16H21ClN2O5S
Molecular Weight388.87 g/mol
Exact Mass388.09
IUPAC Nameethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(C)=O)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClN2O5S/c1-3-24-16(21)12-6-8-19(9-7-12)25(22,23)13-4-5-15(14(17)10-13)18-11(2)20/h4-5,10,12H,3,6-9H2,1-2H3,(H,18,20)
InChIKeyGJNIADZFJVQTRJ-UHFFFAOYSA-N
XLogP2.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Propyl-pentanoic acid (2-chloro-4-sulfamoyl-phenyl)-amide
CID 11782553
N-(2-chloro-4-{[4-(2-morpholinoethyl)piperazino]sulfonyl}phenyl)acetamide
CID 2812251
ethyl 4-({[4-(acetylamino)-3-chlorophenyl]sulfonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate
CID 2812649
Ethyl 4-oxo-4-(4-piperidin-1-ylsulfonylanilino)butanoate
CID 2905301
1-[2-Chloro-4-(morpholine-4-sulfonyl)-phenyl]-piperidine-4-carboxylic acid propylamide
CID 3227693
{1-[2-chloro-4-(morpholin-4-ylsulfonyl)phenyl](4-piperidyl)}-N-prop-2-ynylcarb oxamide
CID 3227695
Ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4067349
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 8019597
1-[2-Chloro-4-(morpholine-4-sulfonyl)-phenyl]-piperidine-4-carboxylic acid isobutyl-amide
CID 650157
1-[2-Chloro-4-(morpholine-4-sulfonyl)-phenyl]-piperidine-4-carboxylic acid cyclopropylamide
CID 651345
Ethyl 4-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-4-oxobutanoate
CID 2139631

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate (CID 2813584) is ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(C)=O)c(Cl)c2)CC1.
What is the InChIKey of ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is GJNIADZFJVQTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O5S/c1-3-24-16(21)12-6-8-19(9-7-12)25(22,23)13-4-5-15(14(17)10-13)18-11(2)20/h4-5,10,12H,3,6-9H2,1-2H3,(H,18,20).
What are the key properties of ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 388.87 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2813584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).