6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid

C14H19NO4S — CID 106903841

IUPAC6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid
SMILESCC1CCCC(S(=O)(=O)Cc2cccc(C(=O)O)n2)C1
InChIInChI=1S/C14H19NO4S/c1-10-4-2-6-12(8-10)20(18,19)9-11-5-3-7-13(15-11)14(16)17/h3,5,7,10,12H,2,4,6,8-9H2,1H3,(H,16,17)
InChIKeyJMCXZTUJHSKAFA-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.27
Rot. Bonds4

About 6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid

6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid (PubChem CID 106903841) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid
PubChem CID106903841
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid
SMILESCC1CCCC(S(=O)(=O)Cc2cccc(C(=O)O)n2)C1
InChIInChI=1S/C14H19NO4S/c1-10-4-2-6-12(8-10)20(18,19)9-11-5-3-7-13(15-11)14(16)17/h3,5,7,10,12H,2,4,6,8-9H2,1H3,(H,16,17)
InChIKeyJMCXZTUJHSKAFA-UHFFFAOYSA-N
XLogP2.27
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid (CID 106903841) is 6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid is CC1CCCC(S(=O)(=O)Cc2cccc(C(=O)O)n2)C1.
What is the InChIKey of 6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid?
The InChIKey is JMCXZTUJHSKAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-4-2-6-12(8-10)20(18,19)9-11-5-3-7-13(15-11)14(16)17/h3,5,7,10,12H,2,4,6,8-9H2,1H3,(H,16,17).
What are the key properties of 6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid?
6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106903841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).