1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine

C13H20N2O2S — CID 786264

IUPAC1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine
SMILESCc1ccccc1CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H20N2O2S/c1-12-5-3-4-6-13(12)11-14-7-9-15(10-8-14)18(2,16)17/h3-6H,7-11H2,1-2H3
InChIKeyXFHREGBEBGGVNA-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.07
Rot. Bonds3

About 1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine

1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine (PubChem CID 786264) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine
PubChem CID786264
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine
SMILESCc1ccccc1CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H20N2O2S/c1-12-5-3-4-6-13(12)11-14-7-9-15(10-8-14)18(2,16)17/h3-6H,7-11H2,1-2H3
InChIKeyXFHREGBEBGGVNA-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3,4-Tetrahydroisoquinoline-2-sulfonamide
CID 14787907
1-(1-Benzylpiperidin-4-yl)-4-methylsulfonylpiperazine
CID 878477
N-Benzyl-N-(2-oxo-2-piperidin-1-yl-ethyl)-methanesulfonamide
CID 848132
2-(2-Methylbenzyl)-6-(4-methylbenzyl)-1,2,6-thiadiazinane 1,1-dioxide
CID 20921543
1-(Methylsulfonyl)-4-[2-(trifluoromethyl)benzyl]piperazine
CID 787181
(E)-1-benzyl-4-(styrylsulfonyl)piperazine
CID 882298
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylmethanesulfonamide
CID 6923554
N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-methylsulfonylamino]ethyl]-N-methylmethanesulfonamide
CID 44296444
2-(Benzylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 669275
1-methylsulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 750930
1-Benzyl-4-(benzylsulfonyl)piperazine
CID 669283
N-benzyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 848134

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine (CID 786264) is 1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine is Cc1ccccc1CN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine?
The InChIKey is XFHREGBEBGGVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-12-5-3-4-6-13(12)11-14-7-9-15(10-8-14)18(2,16)17/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine?
1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine has a molecular weight of 268.38 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 786264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).