2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid

C13H16N2O5S — CID 69071979

IUPAC2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CC(=O)NCC2CC(=O)O)cc1
InChIInChI=1S/C13H16N2O5S/c1-9-2-4-11(5-3-9)21(19,20)15-8-12(16)14-7-10(15)6-13(17)18/h2-5,10H,6-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyXCCRDKILEIKDEW-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.04
Rot. Bonds4

About 2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid

2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid (PubChem CID 69071979) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid
PubChem CID69071979
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CC(=O)NCC2CC(=O)O)cc1
InChIInChI=1S/C13H16N2O5S/c1-9-2-4-11(5-3-9)21(19,20)15-8-12(16)14-7-10(15)6-13(17)18/h2-5,10H,6-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyXCCRDKILEIKDEW-UHFFFAOYSA-N
XLogP-0.04
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]-N-[(1R)-6-(3-piperidin-1-ylprop-1-en-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 69256752
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate
CID 69080390
6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 143236604
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 101233883
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one
CID 102236049
2-[4-(4-phenylphenyl)sulfonylmorpholin-3-yl]acetic acid
CID 56882504
ethyl 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479019
2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid
CID 110284490
2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61371093

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid (CID 69071979) is 2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid is Cc1ccc(S(=O)(=O)N2CC(=O)NCC2CC(=O)O)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid?
The InChIKey is XCCRDKILEIKDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-9-2-4-11(5-3-9)21(19,20)15-8-12(16)14-7-10(15)6-13(17)18/h2-5,10H,6-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid?
2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid has a molecular weight of 312.35 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 69071979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).