1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine

C13H19FN2O2S — CID 719605

IUPAC1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C13H19FN2O2S/c1-2-19(17,18)16-8-6-15(7-9-16)11-12-4-3-5-13(14)10-12/h3-5,10H,2,6-9,11H2,1H3
InChIKeyVXSAITPIWUKEEO-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.29
Rot. Bonds4

About 1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine

1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine (PubChem CID 719605) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine
PubChem CID719605
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C13H19FN2O2S/c1-2-19(17,18)16-8-6-15(7-9-16)11-12-4-3-5-13(14)10-12/h3-5,10H,2,6-9,11H2,1H3
InChIKeyVXSAITPIWUKEEO-UHFFFAOYSA-N
XLogP1.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenylmethanesulfonyl-piperidine
CID 273955
1-[(4-Fluorophenyl)methyl]-4-methylpiperazine
CID 765182
N-benzyl-N-ethyl-4-fluorobenzenesulfonamide
CID 668993
1-(Benzenesulfonyl)-4-benzylpiperazine
CID 711024
1-(1-Benzyl-4-piperidinyl)-4-(methylsulfonyl)piperazine
CID 878477
4-Benzylthiomorpholine 1,1-Dioxide
CID 318454
4-[(4-Methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 2815708
1-Benzyl-4-(2-[(4-fluorophenyl)sulfonyl]ethyl)piperazine
CID 608940
4-[3-(Trifluoromethyl)benzyl]-1lambda~6~,4-thiazinane-1,1-dione
CID 3325305
1-(3-Fluorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 764400
1-(Methylsulfonyl)-4-[2-(trifluoromethyl)benzyl]piperazine
CID 787181
(E)-1-benzyl-4-(styrylsulfonyl)piperazine
CID 882298

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine (CID 719605) is 1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine is CCS(=O)(=O)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine?
The InChIKey is VXSAITPIWUKEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-2-19(17,18)16-8-6-15(7-9-16)11-12-4-3-5-13(14)10-12/h3-5,10H,2,6-9,11H2,1H3.
What are the key properties of 1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine?
1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine has a molecular weight of 286.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 719605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).