1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine

C13H20N2O2S — CID 117424869

IUPAC1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine
SMILESCc1ccc(S(C)(=O)=O)cc1CN1CCNCC1
InChIInChI=1S/C13H20N2O2S/c1-11-3-4-13(18(2,16)17)9-12(11)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyDKZSYZSSIGXFNT-UHFFFAOYSA-N
MW268.38 g/mol
LogP0.80
Rot. Bonds3

About 1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine

1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine (PubChem CID 117424869) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine
PubChem CID117424869
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine
SMILESCc1ccc(S(C)(=O)=O)cc1CN1CCNCC1
InChIInChI=1S/C13H20N2O2S/c1-11-3-4-13(18(2,16)17)9-12(11)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyDKZSYZSSIGXFNT-UHFFFAOYSA-N
XLogP0.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 22975139
ethane;1-[(5-fluoro-2-methylphenyl)methyl]piperazine
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CID 82498363
1-[(2-ethyl-5-methylphenyl)methyl]piperazine
CID 117311481
1-[(2-methoxy-3,4-dimethylphenyl)methyl]piperazine
CID 59161326
2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole
CID 62823587
4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline
CID 43453302
1-[(4-methyl-3-pyridinyl)methyl]piperazine
CID 79002283
N-methyl-2-(2-methyl-5-methylsulfonylphenyl)ethanamine
CID 117327512
1-[(2-bromo-4,5-dimethylphenyl)methyl]piperazine
CID 82553993
2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol
CID 117465783
3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol
CID 117465784

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine?
The IUPAC name of 1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine (CID 117424869) is 1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine is Cc1ccc(S(C)(=O)=O)cc1CN1CCNCC1.
What is the InChIKey of 1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine?
The InChIKey is DKZSYZSSIGXFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11-3-4-13(18(2,16)17)9-12(11)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3.
What are the key properties of 1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine?
1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine has a molecular weight of 268.38 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine is sourced from PubChem (CID 117424869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).