1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid

C13H24N2O4S — CID 28527197

IUPAC1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)N2CCCCCC2)CCCCC1
InChIInChI=1S/C13H24N2O4S/c16-12(17)13(8-4-3-5-9-13)14-20(18,19)15-10-6-1-2-7-11-15/h14H,1-11H2,(H,16,17)
InChIKeyCEKGRGRACHLPLJ-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.48
Rot. Bonds4

About 1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid

1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid (PubChem CID 28527197) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid
PubChem CID28527197
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)N2CCCCCC2)CCCCC1
InChIInChI=1S/C13H24N2O4S/c16-12(17)13(8-4-3-5-9-13)14-20(18,19)15-10-6-1-2-7-11-15/h14H,1-11H2,(H,16,17)
InChIKeyCEKGRGRACHLPLJ-UHFFFAOYSA-N
XLogP1.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid (CID 28527197) is 1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)N2CCCCCC2)CCCCC1.
What is the InChIKey of 1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is CEKGRGRACHLPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c16-12(17)13(8-4-3-5-9-13)14-20(18,19)15-10-6-1-2-7-11-15/h14H,1-11H2,(H,16,17).
What are the key properties of 1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid?
1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 304.41 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-ylsulfonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 28527197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).