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

C16H21ClN2O3S — CID 132899265

IUPACethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O3S/c1-3-22-16(21)19-10-8-18(9-11-19)15(20)12(2)23-14-6-4-13(17)5-7-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyBEPHMHVTQRLJEH-UHFFFAOYSA-N
MW356.88 g/mol
LogP3.12
Rot. Bonds4

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

ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate (PubChem CID 132899265) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
PubChem CID132899265
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC Nameethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O3S/c1-3-22-16(21)19-10-8-18(9-11-19)15(20)12(2)23-14-6-4-13(17)5-7-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyBEPHMHVTQRLJEH-UHFFFAOYSA-N
XLogP3.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 55378447
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 3859595
2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 86928896
(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 987992
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 46550455
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 78882190
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916582
2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 16573312

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate (CID 132899265) is ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate?
The InChIKey is BEPHMHVTQRLJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c1-3-22-16(21)19-10-8-18(9-11-19)15(20)12(2)23-14-6-4-13(17)5-7-14/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate has a molecular weight of 356.88 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 132899265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).