ethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate

C13H26N4O4S — CID 111155708

IUPACethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCS(N)(=O)=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C13H26N4O4S/c1-3-15-13(16-7-10-22(14,19)20)17-8-5-11(6-9-17)12(18)21-4-2/h11H,3-10H2,1-2H3,(H,15,16)(H2,14,19,20)
InChIKeyXBWPASLZHQUEEI-UHFFFAOYSA-N
MW334.44 g/mol
LogP-0.48
Rot. Bonds6

About ethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155708) has the molecular formula C13H26N4O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111155708
Molecular FormulaC13H26N4O4S
Molecular Weight334.44 g/mol
Exact Mass334.17
IUPAC Nameethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCS(N)(=O)=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C13H26N4O4S/c1-3-15-13(16-7-10-22(14,19)20)17-8-5-11(6-9-17)12(18)21-4-2/h11H,3-10H2,1-2H3,(H,15,16)(H2,14,19,20)
InChIKeyXBWPASLZHQUEEI-UHFFFAOYSA-N
XLogP-0.48
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157083
ethyl 1-[N-ethyl-N'-(5-methoxy-5-oxopentyl)carbamimidoyl]piperidine-4-carboxylate
CID 111157515
ethyl 1-[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156540
ethyl 1-[N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156264
ethyl 1-[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157951
ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156848
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
ethyl 1-[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156908
N-ethyl-3,3-dimethyl-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111740084
ethyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155611
ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157853
ethyl 1-[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157605

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate (CID 111155708) is ethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCS(N)(=O)=O)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is XBWPASLZHQUEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O4S/c1-3-15-13(16-7-10-22(14,19)20)17-8-5-11(6-9-17)12(18)21-4-2/h11H,3-10H2,1-2H3,(H,15,16)(H2,14,19,20).
What are the key properties of ethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 334.44 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-(2-sulfamoylethyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).