ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate

C16H21ClN2O5S — CID 3673261

IUPACethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(NC(C)=O)c(Cl)c1
InChIInChI=1S/C16H21ClN2O5S/c1-3-24-16(21)15-6-4-5-9-19(15)25(22,23)12-7-8-14(13(17)10-12)18-11(2)20/h7-8,10,15H,3-6,9H2,1-2H3,(H,18,20)
InChIKeyROKNKAZAMXFUKK-UHFFFAOYSA-N
MW388.87 g/mol
LogP2.40
Rot. Bonds5

About ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate

ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 3673261) 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-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID3673261
Molecular FormulaC16H21ClN2O5S
Molecular Weight388.87 g/mol
Exact Mass388.09
IUPAC Nameethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(NC(C)=O)c(Cl)c1
InChIInChI=1S/C16H21ClN2O5S/c1-3-24-16(21)15-6-4-5-9-19(15)25(22,23)12-7-8-14(13(17)10-12)18-11(2)20/h7-8,10,15H,3-6,9H2,1-2H3,(H,18,20)
InChIKeyROKNKAZAMXFUKK-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 74226134
ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate
CID 55559347
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006019
(2R)-1-(4-bromophenyl)sulfonyl-N-(2-chloro-4-methylphenyl)piperidine-2-carboxamide
CID 92887776
(2S)-1-(4-bromophenyl)sulfonyl-N-(2-chloro-4-methylphenyl)piperidine-2-carboxamide
CID 92887775
N-[5-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylphenyl]acetamide
CID 119969352
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598923
ethyl 1-(1H-pyrazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 54937182
ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate (CID 3673261) is ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate is CCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(NC(C)=O)c(Cl)c1.
What is the InChIKey of ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is ROKNKAZAMXFUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O5S/c1-3-24-16(21)15-6-4-5-9-19(15)25(22,23)12-7-8-14(13(17)10-12)18-11(2)20/h7-8,10,15H,3-6,9H2,1-2H3,(H,18,20).
What are the key properties of ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate?
ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 388.87 g/mol, XLogP of 2.40, 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-2-carboxylate is sourced from PubChem (CID 3673261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).