1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine

C13H20N2O2S — CID 874211

IUPAC1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine
SMILESCc1cccc(N2CCN(S(C)(=O)=O)CC2)c1C
InChIInChI=1S/C13H20N2O2S/c1-11-5-4-6-13(12(11)2)14-7-9-15(10-8-14)18(3,16)17/h4-6H,7-10H2,1-3H3
InChIKeyPIGROBVLQVBAJG-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.39
Rot. Bonds2

About 1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine

1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine (PubChem CID 874211) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine
PubChem CID874211
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine
SMILESCc1cccc(N2CCN(S(C)(=O)=O)CC2)c1C
InChIInChI=1S/C13H20N2O2S/c1-11-5-4-6-13(12(11)2)14-7-9-15(10-8-14)18(3,16)17/h4-6H,7-10H2,1-3H3
InChIKeyPIGROBVLQVBAJG-UHFFFAOYSA-N
XLogP1.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine (CID 874211) is 1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine is Cc1cccc(N2CCN(S(C)(=O)=O)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine?
The InChIKey is PIGROBVLQVBAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11-5-4-6-13(12(11)2)14-7-9-15(10-8-14)18(3,16)17/h4-6H,7-10H2,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine?
1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine has a molecular weight of 268.38 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-methylsulfonylpiperazine is sourced from PubChem (CID 874211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).