ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride

C15H23ClN2O3S — CID 3042247

IUPACethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CCS(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-2-20-15(18)17-10-8-16(9-11-17)12-13-21(19)14-6-4-3-5-7-14;/h3-7H,2,8-13H2,1H3;1H
InChIKeyIIKAIAWVEFJFHC-UHFFFAOYSA-N
MW346.88 g/mol
LogP1.99
Rot. Bonds5

About ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 3042247) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride
PubChem CID3042247
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Nameethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CCS(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-2-20-15(18)17-10-8-16(9-11-17)12-13-21(19)14-6-4-3-5-7-14;/h3-7H,2,8-13H2,1H3;1H
InChIKeyIIKAIAWVEFJFHC-UHFFFAOYSA-N
XLogP1.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(2-((4-chlorophenyl)thio)acetyl)piperazine-1-carboxylate
CID 805203
1-(4-Methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 2971495
Ethyl 4-(2-phenylthioacetyl)piperazinecarboxylate
CID 675022
Ethyl 4-[3-(phenylsulfanyl)propanoyl]-1-piperazinecarboxylate
CID 883079
ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365324
ethyl (3S)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365345
Ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate
CID 737564
Ethyl 4-{[3-(methylsulfonyl)phenyl]sulfonyl}piperazinecarboxylate
CID 7424857
(E)-ethyl 4-(2-cyano-2-(phenylsulfonyl)vinyl)piperazine-1-carboxylate
CID 8035405
Ethyl 4-[(3S4R)-4-(4-fluorobenzenesulfonyl)-11-dioxo-1lambda6-thiolan-3-YL]piperazine-1-carboxylate
CID 25763229
Ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate
CID 3042248
Ethyl 4-[2-(4-fluorophenyl)sulfanylethyl]piperazine-1-carboxylate
CID 12679860

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride (CID 3042247) is ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CCS(=O)c2ccccc2)CC1.Cl.
What is the InChIKey of ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is IIKAIAWVEFJFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S.ClH/c1-2-20-15(18)17-10-8-16(9-11-17)12-13-21(19)14-6-4-3-5-7-14;/h3-7H,2,8-13H2,1H3;1H.
What are the key properties of ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 346.88 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 3042247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).