N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

C20H34N4O4S — CID 111747466

IUPACN'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)NCc1ccccc1)N1CCC(COCCOC)C1
InChIInChI=1S/C20H34N4O4S/c1-3-21-20(24-11-9-19(16-24)17-28-13-12-27-2)22-10-14-29(25,26)23-15-18-7-5-4-6-8-18/h4-8,19,23H,3,9-17H2,1-2H3,(H,21,22)
InChIKeyVKHXAOUQFSBPQE-UHFFFAOYSA-N
MW426.58 g/mol
LogP1.06
Rot. Bonds12

About N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111747466) has the molecular formula C20H34N4O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111747466
Molecular FormulaC20H34N4O4S
Molecular Weight426.58 g/mol
Exact Mass426.23
IUPAC NameN'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)NCc1ccccc1)N1CCC(COCCOC)C1
InChIInChI=1S/C20H34N4O4S/c1-3-21-20(24-11-9-19(16-24)17-28-13-12-27-2)22-10-14-29(25,26)23-15-18-7-5-4-6-8-18/h4-8,19,23H,3,9-17H2,1-2H3,(H,21,22)
InChIKeyVKHXAOUQFSBPQE-UHFFFAOYSA-N
XLogP1.06
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747813
3-benzyl-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725422
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442287
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426149
N'-[2-(benzylsulfamoyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955715
N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748498
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111747795
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527155
N-ethyl-N'-[3-(N-ethylanilino)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748467
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (CID 111747466) is N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCS(=O)(=O)NCc1ccccc1)N1CCC(COCCOC)C1.
What is the InChIKey of N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is VKHXAOUQFSBPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4S/c1-3-21-20(24-11-9-19(16-24)17-28-13-12-27-2)22-10-14-29(25,26)23-15-18-7-5-4-6-8-18/h4-8,19,23H,3,9-17H2,1-2H3,(H,21,22).
What are the key properties of N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 426.58 g/mol, XLogP of 1.06, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111747466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).