1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid

C13H18N2O4S — CID 83214671

IUPAC1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NS(=O)(=O)c1cccnc1
InChIInChI=1S/C13H18N2O4S/c1-13(12(16)17)7-3-2-6-11(13)15-20(18,19)10-5-4-8-14-9-10/h4-5,8-9,11,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyBJEMIVGMOPHCOY-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.39
Rot. Bonds4

About 1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid

1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid (PubChem CID 83214671) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid
PubChem CID83214671
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NS(=O)(=O)c1cccnc1
InChIInChI=1S/C13H18N2O4S/c1-13(12(16)17)7-3-2-6-11(13)15-20(18,19)10-5-4-8-14-9-10/h4-5,8-9,11,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyBJEMIVGMOPHCOY-UHFFFAOYSA-N
XLogP1.39
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid (CID 83214671) is 1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NS(=O)(=O)c1cccnc1.
What is the InChIKey of 1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is BJEMIVGMOPHCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(12(16)17)7-3-2-6-11(13)15-20(18,19)10-5-4-8-14-9-10/h4-5,8-9,11,15H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid?
1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83214671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).