1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid

C13H18N2O4S — CID 114598246

IUPAC1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)c1cccnc1NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H18N2O4S/c1-20(18,19)10-6-5-9-14-11(10)15-13(12(16)17)7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyMLUMXSPCFRYQIZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.68
Rot. Bonds4

About 1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid

1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 114598246) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
PubChem CID114598246
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)c1cccnc1NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H18N2O4S/c1-20(18,19)10-6-5-9-14-11(10)15-13(12(16)17)7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyMLUMXSPCFRYQIZ-UHFFFAOYSA-N
XLogP1.68
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexyl]methanol
CID 114598842
[1-[[(3-methylsulfonyl-2-pyridinyl)amino]methyl]cyclohexyl]methanol
CID 114599025
1-[(3-cyano-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61289720
1-(pyrimidin-2-ylamino)cycloheptane-1-carboxylic acid
CID 61291427
3-methylsulfonyl-N-[1-(trifluoromethyl)cyclopropyl]pyridin-2-amine
CID 106214723
1-(quinolin-8-ylsulfonylamino)cyclohexane-1-carboxylic acid
CID 11522844
1-(quinolin-8-ylsulfonylamino)cyclopentane-1-carboxylic acid
CID 71246696
N-(2,2-dimethylcyclohexyl)-3-methylsulfonylpyridin-2-amine
CID 114598974
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methylsulfonylpyridin-2-amine
CID 105419005
2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid
CID 114598295
2-[(3-methylsulfonyl-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 114598664
1-(pyridin-4-ylamino)cyclohexane-1-carboxylic acid
CID 61290842

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid (CID 114598246) is 1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid is CS(=O)(=O)c1cccnc1NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is MLUMXSPCFRYQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-20(18,19)10-6-5-9-14-11(10)15-13(12(16)17)7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114598246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).