ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate

C16H20ClNO4S — CID 26947501

IUPACethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClNO4S/c1-2-22-16(19)14-7-10-18(11-8-14)23(20,21)12-9-13-3-5-15(17)6-4-13/h3-6,9,12,14H,2,7-8,10-11H2,1H3/b12-9+
InChIKeyYTJCCFIOHKGGNY-FMIVXFBMSA-N
MW357.86 g/mol
LogP2.92
Rot. Bonds5

About ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 26947501) has the molecular formula C16H20ClNO4S and a molecular weight of 357.86 g/mol. Its IUPAC name is ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate
PubChem CID26947501
Molecular FormulaC16H20ClNO4S
Molecular Weight357.86 g/mol
Exact Mass357.08
IUPAC Nameethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClNO4S/c1-2-22-16(19)14-7-10-18(11-8-14)23(20,21)12-9-13-3-5-15(17)6-4-13/h3-6,9,12,14H,2,7-8,10-11H2,1H3/b12-9+
InChIKeyYTJCCFIOHKGGNY-FMIVXFBMSA-N
XLogP2.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 55319408
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CID 110759367
1-[2-(4-chlorophenyl)ethenylsulfonyl]-3-methylpiperidin-4-amine
CID 79868256
1-[2-(4-chlorophenyl)ethenylsulfonyl]-4-ethylpiperazine
CID 78687053
ethyl 1-[[3-(4-chlorophenyl)cyclobutyl]sulfamoyl]piperidine-4-carboxylate
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[2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate
CID 8568907
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid
CID 51355643
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-methylpiperazine
CID 32737598
(2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate
CID 26212982

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate (CID 26947501) is ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is YTJCCFIOHKGGNY-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H20ClNO4S/c1-2-22-16(19)14-7-10-18(11-8-14)23(20,21)12-9-13-3-5-15(17)6-4-13/h3-6,9,12,14H,2,7-8,10-11H2,1H3/b12-9+.
What are the key properties of ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 357.86 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 26947501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).