1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine

C18H30N2O2S — CID 75426221

IUPAC1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine
SMILESCc1ccccc1CN1CCN(CCCS(=O)(=O)C(C)C)CC1
InChIInChI=1S/C18H30N2O2S/c1-16(2)23(21,22)14-6-9-19-10-12-20(13-11-19)15-18-8-5-4-7-17(18)3/h4-5,7-8,16H,6,9-15H2,1-3H3
InChIKeyWWVIGWQLGPDALT-UHFFFAOYSA-N
MW338.52 g/mol
LogP2.33
Rot. Bonds7

About 1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine

1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine (PubChem CID 75426221) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine
PubChem CID75426221
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Name1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine
SMILESCc1ccccc1CN1CCN(CCCS(=O)(=O)C(C)C)CC1
InChIInChI=1S/C18H30N2O2S/c1-16(2)23(21,22)14-6-9-19-10-12-20(13-11-19)15-18-8-5-4-7-17(18)3/h4-5,7-8,16H,6,9-15H2,1-3H3
InChIKeyWWVIGWQLGPDALT-UHFFFAOYSA-N
XLogP2.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethylsulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 770603
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid
CID 98020260
1-[(2-methylphenyl)methyl]-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110398861
1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 37384440
1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 90483955
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
CID 34742958
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
1,3-dimethyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione
CID 26529141
(2R)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 94265650
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 22208096
1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 56513139
1-benzyl-4-(3-methylsulfonylpropyl)piperazine
CID 142978183

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine?
The IUPAC name of 1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine (CID 75426221) is 1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine is Cc1ccccc1CN1CCN(CCCS(=O)(=O)C(C)C)CC1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine?
The InChIKey is WWVIGWQLGPDALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-16(2)23(21,22)14-6-9-19-10-12-20(13-11-19)15-18-8-5-4-7-17(18)3/h4-5,7-8,16H,6,9-15H2,1-3H3.
What are the key properties of 1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine?
1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine has a molecular weight of 338.52 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-4-(3-propan-2-ylsulfonylpropyl)piperazine is sourced from PubChem (CID 75426221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).