1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine

C12H16Cl2N2O2S — CID 4767728

IUPAC1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C12H16Cl2N2O2S/c1-19(17,18)16-6-4-15(5-7-16)9-10-2-3-11(13)12(14)8-10/h2-3,8H,4-7,9H2,1H3
InChIKeyINTFINBVMTXIEG-UHFFFAOYSA-N
MW323.25 g/mol
LogP2.07
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine

1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine (PubChem CID 4767728) has the molecular formula C12H16Cl2N2O2S and a molecular weight of 323.25 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
PubChem CID4767728
Molecular FormulaC12H16Cl2N2O2S
Molecular Weight323.25 g/mol
Exact Mass322.03
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C12H16Cl2N2O2S/c1-19(17,18)16-6-4-15(5-7-16)9-10-2-3-11(13)12(14)8-10/h2-3,8H,4-7,9H2,1H3
InChIKeyINTFINBVMTXIEG-UHFFFAOYSA-N
XLogP2.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 31690530
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
1-[(3,4-dichlorophenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 22207951
difluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane
CID 91886713
1-[(3-ethylphenyl)methyl]-4-methylsulfonylpiperazine
CID 118549589
1-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716
1-[(4-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 2881274
N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine
CID 105347634
1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 6734614
1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
CID 17366075
1-[(2-methoxy-4-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 171690317
1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine
CID 80674464

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine (CID 4767728) is 1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine?
The InChIKey is INTFINBVMTXIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2S/c1-19(17,18)16-6-4-15(5-7-16)9-10-2-3-11(13)12(14)8-10/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine?
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine has a molecular weight of 323.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 4767728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).