1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine

C12H17FN2O2S — CID 119981962

IUPAC1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine
SMILESCC1CN(S(=O)(=O)Cc2cccc(F)c2)CCN1
InChIInChI=1S/C12H17FN2O2S/c1-10-8-15(6-5-14-10)18(16,17)9-11-3-2-4-12(13)7-11/h2-4,7,10,14H,5-6,8-9H2,1H3
InChIKeyJIANXSYYOVRHTH-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.95
Rot. Bonds3

About 1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine

1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine (PubChem CID 119981962) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine
PubChem CID119981962
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine
SMILESCC1CN(S(=O)(=O)Cc2cccc(F)c2)CCN1
InChIInChI=1S/C12H17FN2O2S/c1-10-8-15(6-5-14-10)18(16,17)9-11-3-2-4-12(13)7-11/h2-4,7,10,14H,5-6,8-9H2,1H3
InChIKeyJIANXSYYOVRHTH-UHFFFAOYSA-N
XLogP0.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 124619149
1-benzylsulfonyl-3-methylpiperazine
CID 65449944
(3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride
CID 120875739
1-(3-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981991
(3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine
CID 97163338
[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methanamine
CID 119971950
1-[(3-fluorophenyl)methylsulfonyl]-3-(methoxymethyl)piperidine
CID 121092351
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole
CID 121178833
3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine
CID 71805609
1-[1-(3-fluorophenyl)propan-2-yl]-3-methylpiperazine
CID 114832354
3-methyl-1-(pyridin-2-ylmethylsulfonyl)piperazine;hydrochloride
CID 71639477

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine?
The IUPAC name of 1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine (CID 119981962) is 1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine.
What is the SMILES notation for 1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine?
The canonical SMILES for 1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine is CC1CN(S(=O)(=O)Cc2cccc(F)c2)CCN1.
What is the InChIKey of 1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine?
The InChIKey is JIANXSYYOVRHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-10-8-15(6-5-14-10)18(16,17)9-11-3-2-4-12(13)7-11/h2-4,7,10,14H,5-6,8-9H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine?
1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine has a molecular weight of 272.34 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine is sourced from PubChem (CID 119981962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).