4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid

C7H14N2O4S — CID 59703731

IUPAC4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid
SMILESCN1CCN(S(C)(=O)=O)C(C(=O)O)C1
InChIInChI=1S/C7H14N2O4S/c1-8-3-4-9(14(2,12)13)6(5-8)7(10)11/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyIGHCKBUZVNQWCA-UHFFFAOYSA-N
MW222.27 g/mol
LogP-1.35
Rot. Bonds2

About 4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid

4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid (PubChem CID 59703731) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is 4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid
PubChem CID59703731
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid
SMILESCN1CCN(S(C)(=O)=O)C(C(=O)O)C1
InChIInChI=1S/C7H14N2O4S/c1-8-3-4-9(14(2,12)13)6(5-8)7(10)11/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyIGHCKBUZVNQWCA-UHFFFAOYSA-N
XLogP-1.35
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methanesulfonylpiperazin-1-yl)acetic acid
CID 16243976
4-Mesylpiperazine-2-carboxylic acid
CID 18387698
2-[4-(Trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid
CID 55058120
2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]propanoic acid
CID 62309663
(2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 28705266
(2R)-4-methylsulfonylpiperazine-2-carboxylic acid
CID 53905009
2-(1,1-Dioxo-2-propan-2-yl-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid
CID 58737702
(2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid
CID 58737727
2-(2-Butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid
CID 58737730
(2S)-2-(2-cyclopropyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid
CID 58737750
(2S)-2-(1,1-dioxo-2-propyl-1,2,5-thiadiazinan-5-yl)propanoic acid
CID 58737779
2-(1,1-Dioxo-2-propyl-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid
CID 58737782

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid (CID 59703731) is 4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid is CN1CCN(S(C)(=O)=O)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid?
The InChIKey is IGHCKBUZVNQWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4S/c1-8-3-4-9(14(2,12)13)6(5-8)7(10)11/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid?
4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid has a molecular weight of 222.27 g/mol, XLogP of -1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-methylsulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 59703731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).