ethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate

C17H22ClNO3S — CID 3151135

IUPACethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClNO3S/c1-3-22-17(21)13-8-10-19(11-9-13)16(20)12(2)23-15-6-4-14(18)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyWEIFSHCLPPCJAG-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.62
Rot. Bonds5

About ethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate

ethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate (PubChem CID 3151135) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is ethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate
PubChem CID3151135
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC Nameethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClNO3S/c1-3-22-17(21)13-8-10-19(11-9-13)16(20)12(2)23-15-6-4-14(18)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyWEIFSHCLPPCJAG-UHFFFAOYSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-Chloro-phenylsulfanyl)-acetyl]-piperidine-4-carboxylic acid ethyl ester
CID 769763
1-{3-[(4-Chlorophenyl)sulfanyl]propanoyl}piperidine-4-carboxamide
CID 778062
Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 4148910
Ethyl 1-{3-[(4-chlorophenyl)thio]propyl}-4-piperidinecarboxylate hydrochloride
CID 6461141
Ethyl 1-[(phenylthio)acetyl]-4-piperidinecarboxylate
CID 807612
Ethyl 4-{3-[(4-chlorophenyl)sulfanyl]propanoyl}piperazine-1-carboxylate
CID 1143148
Methyl 1-[(phenylthio)acetyl]-4-piperidinecarboxylate
CID 2914521
Ethyl 1-[3-(phenylthio)propyl]-4-piperidinecarboxylate hydrochloride
CID 6460764
1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
CID 73443124
1-[2-(4-Chlorophenyl)sulfanylacetyl]piperidine-4-carboxamide
CID 778061
ethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate
CID 2822281
Ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 4174496

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate (CID 3151135) is ethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate?
The InChIKey is WEIFSHCLPPCJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3S/c1-3-22-17(21)13-8-10-19(11-9-13)16(20)12(2)23-15-6-4-14(18)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate has a molecular weight of 355.89 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 3151135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).