ethyl 4-(azepan-1-ylsulfonylamino)butanoate

C12H24N2O4S — CID 51075371

IUPACethyl 4-(azepan-1-ylsulfonylamino)butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H24N2O4S/c1-2-18-12(15)8-7-9-13-19(16,17)14-10-5-3-4-6-11-14/h13H,2-11H2,1H3
InChIKeyOYNWRJAFNMDYMA-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.04
Rot. Bonds7

About ethyl 4-(azepan-1-ylsulfonylamino)butanoate

ethyl 4-(azepan-1-ylsulfonylamino)butanoate (PubChem CID 51075371) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl 4-(azepan-1-ylsulfonylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(azepan-1-ylsulfonylamino)butanoate
PubChem CID51075371
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Nameethyl 4-(azepan-1-ylsulfonylamino)butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H24N2O4S/c1-2-18-12(15)8-7-9-13-19(16,17)14-10-5-3-4-6-11-14/h13H,2-11H2,1H3
InChIKeyOYNWRJAFNMDYMA-UHFFFAOYSA-N
XLogP1.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(azepan-1-ylsulfonylamino)butanoate?
The IUPAC name of ethyl 4-(azepan-1-ylsulfonylamino)butanoate (CID 51075371) is ethyl 4-(azepan-1-ylsulfonylamino)butanoate.
What is the SMILES notation for ethyl 4-(azepan-1-ylsulfonylamino)butanoate?
The canonical SMILES for ethyl 4-(azepan-1-ylsulfonylamino)butanoate is CCOC(=O)CCCNS(=O)(=O)N1CCCCCC1.
What is the InChIKey of ethyl 4-(azepan-1-ylsulfonylamino)butanoate?
The InChIKey is OYNWRJAFNMDYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-2-18-12(15)8-7-9-13-19(16,17)14-10-5-3-4-6-11-14/h13H,2-11H2,1H3.
What are the key properties of ethyl 4-(azepan-1-ylsulfonylamino)butanoate?
ethyl 4-(azepan-1-ylsulfonylamino)butanoate has a molecular weight of 292.40 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(azepan-1-ylsulfonylamino)butanoate is sourced from PubChem (CID 51075371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).