1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate

C13H24N2O4S — CID 28527196

IUPAC1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate
SMILESO=C([O-])C1([NH2+]S(=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
LogP-0.88
Rot. Bonds4

About 1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate

1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate (PubChem CID 28527196) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate
PubChem CID28527196
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate
SMILESO=C([O-])C1([NH2+]S(=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
XLogP-0.88
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate?
The IUPAC name of 1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate (CID 28527196) is 1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate?
The canonical SMILES for 1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate is O=C([O-])C1([NH2+]S(=O)(=O)N2CCCCCC2)CCCCC1.
What is the InChIKey of 1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate?
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-ylsulfonylazaniumyl)cyclohexane-1-carboxylate?
1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate has a molecular weight of 304.41 g/mol, XLogP of -0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-ylsulfonylazaniumyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 28527196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).