4-benzyl-2-methyl-1-methylsulfonylpiperazine

C13H20N2O2S — CID 72691051

IUPAC4-benzyl-2-methyl-1-methylsulfonylpiperazine
SMILESCC1CN(Cc2ccccc2)CCN1S(C)(=O)=O
InChIInChI=1S/C13H20N2O2S/c1-12-10-14(8-9-15(12)18(2,16)17)11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyQRALXKLGBVRUNK-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.15
Rot. Bonds3

About 4-benzyl-2-methyl-1-methylsulfonylpiperazine

4-benzyl-2-methyl-1-methylsulfonylpiperazine (PubChem CID 72691051) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-benzyl-2-methyl-1-methylsulfonylpiperazine.

Molecular Properties

Compound Name4-benzyl-2-methyl-1-methylsulfonylpiperazine
PubChem CID72691051
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-benzyl-2-methyl-1-methylsulfonylpiperazine
SMILESCC1CN(Cc2ccccc2)CCN1S(C)(=O)=O
InChIInChI=1S/C13H20N2O2S/c1-12-10-14(8-9-15(12)18(2,16)17)11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyQRALXKLGBVRUNK-UHFFFAOYSA-N
XLogP1.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
CID 169409840
(2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
CID 169409860
(2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine
CID 175257353
4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile
CID 102562213
(2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine
CID 129398328
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(2R)-4-ethyl-2-methyl-1-methylsulfonylpiperazine
CID 134383274
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
1-benzyl-4-methylpiperidin-3-ol;methanesulfonic acid
CID 87886924
2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid
CID 154771264
(2S)-2-methyl-1-methylsulfonyl-4-propylpiperazine
CID 70967774

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-methyl-1-methylsulfonylpiperazine?
The IUPAC name of 4-benzyl-2-methyl-1-methylsulfonylpiperazine (CID 72691051) is 4-benzyl-2-methyl-1-methylsulfonylpiperazine.
What is the SMILES notation for 4-benzyl-2-methyl-1-methylsulfonylpiperazine?
The canonical SMILES for 4-benzyl-2-methyl-1-methylsulfonylpiperazine is CC1CN(Cc2ccccc2)CCN1S(C)(=O)=O.
What is the InChIKey of 4-benzyl-2-methyl-1-methylsulfonylpiperazine?
The InChIKey is QRALXKLGBVRUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-12-10-14(8-9-15(12)18(2,16)17)11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 4-benzyl-2-methyl-1-methylsulfonylpiperazine?
4-benzyl-2-methyl-1-methylsulfonylpiperazine has a molecular weight of 268.38 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-methyl-1-methylsulfonylpiperazine is sourced from PubChem (CID 72691051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).