2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid

C13H22N2O5S — CID 60953415

IUPAC2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C(=O)C2CCCCC2C(=O)O)CC1
InChIInChI=1S/C13H22N2O5S/c1-21(19,20)15-8-6-14(7-9-15)12(16)10-4-2-3-5-11(10)13(17)18/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyJTIMEEFZRNJXGB-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.02
Rot. Bonds3

About 2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid

2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 60953415) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID60953415
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C(=O)C2CCCCC2C(=O)O)CC1
InChIInChI=1S/C13H22N2O5S/c1-21(19,20)15-8-6-14(7-9-15)12(16)10-4-2-3-5-11(10)13(17)18/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyJTIMEEFZRNJXGB-UHFFFAOYSA-N
XLogP-0.02
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-sulfamoylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 61041905
2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
cis-(1R,2S)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 125119641
trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 125119643
2-(4-acetylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 16786759
(2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 62994328
trans-(1S,2S)-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 124723311
(2-aminocyclopropyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 82235812
2-(4-ethylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 3475386
2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977509
cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 27527765
cis-(1R,2S)-2-(piperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 42427085

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid (CID 60953415) is 2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid is CS(=O)(=O)N1CCN(C(=O)C2CCCCC2C(=O)O)CC1.
What is the InChIKey of 2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is JTIMEEFZRNJXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-21(19,20)15-8-6-14(7-9-15)12(16)10-4-2-3-5-11(10)13(17)18/h10-11H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid?
2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60953415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).