2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid

C11H20N2O5S — CID 141440981

IUPAC2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid
SMILESCS(=O)(=O)N1CCN(C(CCCC=O)C(=O)O)CC1
InChIInChI=1S/C11H20N2O5S/c1-19(17,18)13-7-5-12(6-8-13)10(11(15)16)4-2-3-9-14/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyYZRQTCYICPYNBB-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.61
Rot. Bonds7

About 2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid

2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid (PubChem CID 141440981) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid.

Molecular Properties

Compound Name2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid
PubChem CID141440981
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid
SMILESCS(=O)(=O)N1CCN(C(CCCC=O)C(=O)O)CC1
InChIInChI=1S/C11H20N2O5S/c1-19(17,18)13-7-5-12(6-8-13)10(11(15)16)4-2-3-9-14/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyYZRQTCYICPYNBB-UHFFFAOYSA-N
XLogP-0.61
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid
CID 154767021
4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid
CID 177187676
ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate
CID 78964963
3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 66870713
N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide
CID 123220711
3-(4-methylsulfonylpiperazin-1-yl)butanoic acid
CID 62993470
2-(4-morpholin-4-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 146134852
2-methyl-6-oxohexanoic acid
CID 19986900
2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
CID 102518327
2-piperidin-1-ylheptanoic acid
CID 43803843
1-methylsulfonyl-4-pentadecan-8-ylpiperazine
CID 139365186
2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid
CID 146134814

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid?
The IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid (CID 141440981) is 2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid.
What is the SMILES notation for 2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid?
The canonical SMILES for 2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid is CS(=O)(=O)N1CCN(C(CCCC=O)C(=O)O)CC1.
What is the InChIKey of 2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid?
The InChIKey is YZRQTCYICPYNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-19(17,18)13-7-5-12(6-8-13)10(11(15)16)4-2-3-9-14/h9-10H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid?
2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid has a molecular weight of 292.36 g/mol, XLogP of -0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid is sourced from PubChem (CID 141440981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).