1-benzylsulfonyl-3-methylpiperazine

C12H18N2O2S — CID 65449944

IUPAC1-benzylsulfonyl-3-methylpiperazine
SMILESCC1CN(S(=O)(=O)Cc2ccccc2)CCN1
InChIInChI=1S/C12H18N2O2S/c1-11-9-14(8-7-13-11)17(15,16)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyIEUGNSMCKQRGTP-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.81
Rot. Bonds3

About 1-benzylsulfonyl-3-methylpiperazine

1-benzylsulfonyl-3-methylpiperazine (PubChem CID 65449944) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-benzylsulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-3-methylpiperazine
PubChem CID65449944
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-benzylsulfonyl-3-methylpiperazine
SMILESCC1CN(S(=O)(=O)Cc2ccccc2)CCN1
InChIInChI=1S/C12H18N2O2S/c1-11-9-14(8-7-13-11)17(15,16)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyIEUGNSMCKQRGTP-UHFFFAOYSA-N
XLogP0.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine
CID 97163338
(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 124619149
1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine
CID 119981962
(1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578003
3-methyl-1-(pyridin-2-ylmethylsulfonyl)piperazine;hydrochloride
CID 71639477
2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 65449385
2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 104976491
4-benzylsulfonyl-1,2-dimethylpiperazine
CID 110707686
(3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride
CID 120875739
1-(benzenesulfonyl)-3-methylpiperazine;hydrochloride
CID 66582417
1-benzylsulfonyl-3-methylpiperidin-4-ol
CID 114501633
4-benzylsulfonyl-2-methyl-1-phenylpiperazine
CID 110658074

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-3-methylpiperazine?
The IUPAC name of 1-benzylsulfonyl-3-methylpiperazine (CID 65449944) is 1-benzylsulfonyl-3-methylpiperazine.
What is the SMILES notation for 1-benzylsulfonyl-3-methylpiperazine?
The canonical SMILES for 1-benzylsulfonyl-3-methylpiperazine is CC1CN(S(=O)(=O)Cc2ccccc2)CCN1.
What is the InChIKey of 1-benzylsulfonyl-3-methylpiperazine?
The InChIKey is IEUGNSMCKQRGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-11-9-14(8-7-13-11)17(15,16)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3.
What are the key properties of 1-benzylsulfonyl-3-methylpiperazine?
1-benzylsulfonyl-3-methylpiperazine has a molecular weight of 254.35 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-3-methylpiperazine is sourced from PubChem (CID 65449944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).