4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid

C12H16N2O4S — CID 141113101

IUPAC4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C12H16N2O4S/c1-19(17,18)11-4-2-10(3-5-11)13-6-8-14(9-7-13)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyCJQKOWRIWUIDJW-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.89
Rot. Bonds2

About 4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid

4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid (PubChem CID 141113101) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
PubChem CID141113101
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C12H16N2O4S/c1-19(17,18)11-4-2-10(3-5-11)13-6-8-14(9-7-13)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyCJQKOWRIWUIDJW-UHFFFAOYSA-N
XLogP0.89
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 133452004
4-[2-fluoro-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 141165031
4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
CID 142680659
4-[4-(phenylsulfamoyl)phenyl]piperazine-1-carboxylic acid
CID 155045949
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 136518800
(1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 172901753
4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid
CID 69368376
(E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
CID 6083293
1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451865
1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 171998032
1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine
CID 80672677

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid (CID 141113101) is 4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid is CS(=O)(=O)c1ccc(N2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid?
The InChIKey is CJQKOWRIWUIDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-19(17,18)11-4-2-10(3-5-11)13-6-8-14(9-7-13)12(15)16/h2-5H,6-9H2,1H3,(H,15,16).
What are the key properties of 4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid?
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 141113101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).