1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid

C13H24N2O4S — CID 63003828

IUPAC1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)N1CCN(CC2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C13H24N2O4S/c1-20(18,19)15-9-7-14(8-10-15)11-13(12(16)17)5-3-2-4-6-13/h2-11H2,1H3,(H,16,17)
InChIKeyWWPLVDKNSTXIKP-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.60
Rot. Bonds4

About 1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid

1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 63003828) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID63003828
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)N1CCN(CC2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C13H24N2O4S/c1-20(18,19)15-9-7-14(8-10-15)11-13(12(16)17)5-3-2-4-6-13/h2-11H2,1H3,(H,16,17)
InChIKeyWWPLVDKNSTXIKP-UHFFFAOYSA-N
XLogP0.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]methanol
CID 63005066
1-(piperidin-1-ylmethyl)cyclobutane-1-carboxylic acid
CID 83831372
1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine
CID 65006785
1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 115444857
1-(5-azaspiro[2.3]hexan-5-ylmethyl)cyclohexane-1-carboxylic acid
CID 115437046
1-[(3,3-diethylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid
CID 113310913
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 115562002
1-[(4-methylazepan-1-yl)methyl]cyclopentane-1-carboxylic acid
CID 63622664
1-(2-azaspiro[3.5]nonan-2-ylmethyl)cyclobutane-1-carboxylic acid
CID 115447033
1-(2-azaspiro[3.3]heptan-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 113310914
4-(azocan-1-ylmethyl)oxane-4-carboxylic acid
CID 62392737
[3-[(4-methylsulfonylpiperazin-1-yl)methyl]oxolan-3-yl]methanol
CID 63005068

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid (CID 63003828) is 1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid is CS(=O)(=O)N1CCN(CC2(C(=O)O)CCCCC2)CC1.
What is the InChIKey of 1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WWPLVDKNSTXIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-20(18,19)15-9-7-14(8-10-15)11-13(12(16)17)5-3-2-4-6-13/h2-11H2,1H3,(H,16,17).
What are the key properties of 1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid?
1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 304.41 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63003828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).