ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate

C16H21NO5S — CID 11267780

IUPACethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccccc2)CCCC1=O
InChIInChI=1S/C16H21NO5S/c1-2-22-16(19)14-10-12-17(11-6-9-15(14)18)23(20,21)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyUIVSXBJQZMNJAH-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.61
Rot. Bonds4

About ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate

ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate (PubChem CID 11267780) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate
PubChem CID11267780
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Nameethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccccc2)CCCC1=O
InChIInChI=1S/C16H21NO5S/c1-2-22-16(19)14-10-12-17(11-6-9-15(14)18)23(20,21)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyUIVSXBJQZMNJAH-UHFFFAOYSA-N
XLogP1.61
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 1151828
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8931140
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 45353877
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate (CID 11267780) is ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccccc2)CCCC1=O.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate?
The InChIKey is UIVSXBJQZMNJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-2-22-16(19)14-10-12-17(11-6-9-15(14)18)23(20,21)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate?
ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate is sourced from PubChem (CID 11267780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).