1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine

C17H28N2O2S — CID 56549598

IUPAC1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine
SMILESCc1cccc(N2CCN(S(=O)(=O)CCC(C)C)CC2)c1C
InChIInChI=1S/C17H28N2O2S/c1-14(2)8-13-22(20,21)19-11-9-18(10-12-19)17-7-5-6-15(3)16(17)4/h5-7,14H,8-13H2,1-4H3
InChIKeyOLONZLIXZYTTIG-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.80
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine

1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine (PubChem CID 56549598) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine
PubChem CID56549598
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine
SMILESCc1cccc(N2CCN(S(=O)(=O)CCC(C)C)CC2)c1C
InChIInChI=1S/C17H28N2O2S/c1-14(2)8-13-22(20,21)19-11-9-18(10-12-19)17-7-5-6-15(3)16(17)4/h5-7,14H,8-13H2,1-4H3
InChIKeyOLONZLIXZYTTIG-UHFFFAOYSA-N
XLogP2.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.80
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-(3-methylbutylsulfonyl)piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine (CID 56549598) is 1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine is Cc1cccc(N2CCN(S(=O)(=O)CCC(C)C)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine?
The InChIKey is OLONZLIXZYTTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-14(2)8-13-22(20,21)19-11-9-18(10-12-19)17-7-5-6-15(3)16(17)4/h5-7,14H,8-13H2,1-4H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine?
1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine has a molecular weight of 324.49 g/mol, XLogP of 2.80, 5 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-(3-methylbutylsulfonyl)piperazine is sourced from PubChem (CID 56549598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).