1-[(3-methylphenyl)sulfonylmethyl]piperazine

C12H18N2O2S — CID 117036961

IUPAC1-[(3-methylphenyl)sulfonylmethyl]piperazine
SMILESCc1cccc(S(=O)(=O)CN2CCNCC2)c1
InChIInChI=1S/C12H18N2O2S/c1-11-3-2-4-12(9-11)17(15,16)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3
InChIKeyQJWHSBZBKAWMRE-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.63
Rot. Bonds3

About 1-[(3-methylphenyl)sulfonylmethyl]piperazine

1-[(3-methylphenyl)sulfonylmethyl]piperazine (PubChem CID 117036961) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[(3-methylphenyl)sulfonylmethyl]piperazine.

Molecular Properties

Compound Name1-[(3-methylphenyl)sulfonylmethyl]piperazine
PubChem CID117036961
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-[(3-methylphenyl)sulfonylmethyl]piperazine
SMILESCc1cccc(S(=O)(=O)CN2CCNCC2)c1
InChIInChI=1S/C12H18N2O2S/c1-11-3-2-4-12(9-11)17(15,16)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3
InChIKeyQJWHSBZBKAWMRE-UHFFFAOYSA-N
XLogP0.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)sulfonylmethyl]piperazine?
The IUPAC name of 1-[(3-methylphenyl)sulfonylmethyl]piperazine (CID 117036961) is 1-[(3-methylphenyl)sulfonylmethyl]piperazine.
What is the SMILES notation for 1-[(3-methylphenyl)sulfonylmethyl]piperazine?
The canonical SMILES for 1-[(3-methylphenyl)sulfonylmethyl]piperazine is Cc1cccc(S(=O)(=O)CN2CCNCC2)c1.
What is the InChIKey of 1-[(3-methylphenyl)sulfonylmethyl]piperazine?
The InChIKey is QJWHSBZBKAWMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-11-3-2-4-12(9-11)17(15,16)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3.
What are the key properties of 1-[(3-methylphenyl)sulfonylmethyl]piperazine?
1-[(3-methylphenyl)sulfonylmethyl]piperazine has a molecular weight of 254.35 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)sulfonylmethyl]piperazine is sourced from PubChem (CID 117036961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).