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

C15H22N2O3S — CID 3042248

IUPACethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCS(=O)c2ccccc2)CC1
InChIInChI=1S/C15H22N2O3S/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
InChIKeyFQJUHOTVKNMSCE-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.57
Rot. Bonds5

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

ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate (PubChem CID 3042248) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate
PubChem CID3042248
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nameethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCS(=O)c2ccccc2)CC1
InChIInChI=1S/C15H22N2O3S/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
InChIKeyFQJUHOTVKNMSCE-UHFFFAOYSA-N
XLogP1.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 655915
1-(4-Methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 2971495
2-Phenylsulfanyl-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 6468301
1-Piperazinecarboxylic acid, 4-(2-(phenylsulfinyl)ethyl)-, ethyl ester, monohydrochloride
CID 3042247
Ethyl 4-(2-phenylthioacetyl)piperazinecarboxylate
CID 675022
Ethyl 4-[3-(phenylsulfanyl)propanoyl]-1-piperazinecarboxylate
CID 883079
1-[2-(Benzenesulfonyl)ethyl]-4-methylpiperazine
CID 53513606
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
Tert-butyl 4-(phenylsulfonyl)piperidine-1-carboxylate
CID 11067343
1-(4-Methylpiperazin-1-yl)-3-(phenylsulfanyl)propan-1-one
CID 7369393

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate (CID 3042248) is ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCS(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate?
The InChIKey is FQJUHOTVKNMSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/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.
What are the key properties of ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate?
ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 1.57, 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 is sourced from PubChem (CID 3042248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).