1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine

C14H22N2O2S2 — CID 719602

IUPAC1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(SC)cc2)CC1
InChIInChI=1S/C14H22N2O2S2/c1-3-20(17,18)16-10-8-15(9-11-16)12-13-4-6-14(19-2)7-5-13/h4-7H,3,8-12H2,1-2H3
InChIKeyCWEVCYLTISUQNE-UHFFFAOYSA-N
MW314.48 g/mol
LogP1.88
Rot. Bonds5

About 1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine

1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine (PubChem CID 719602) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
PubChem CID719602
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(SC)cc2)CC1
InChIInChI=1S/C14H22N2O2S2/c1-3-20(17,18)16-10-8-15(9-11-16)12-13-4-6-14(19-2)7-5-13/h4-7H,3,8-12H2,1-2H3
InChIKeyCWEVCYLTISUQNE-UHFFFAOYSA-N
XLogP1.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 18151864
1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine
CID 770584
2,6-dimethyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 46405709
1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2901181
1-[(4-fluorophenyl)methyl]-4-propylsulfonylpiperazine
CID 770688
1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
CID 2901979
1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 8744978
ethane;4-methyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
CID 145130487
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 43920686
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 43921389
[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 43922439
1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 23767471

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of 1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine (CID 719602) is 1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for 1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine is CCS(=O)(=O)N1CCN(Cc2ccc(SC)cc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is CWEVCYLTISUQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-3-20(17,18)16-10-8-15(9-11-16)12-13-4-6-14(19-2)7-5-13/h4-7H,3,8-12H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 314.48 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 719602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).