1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine

C14H22N4O4S — CID 111381039

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
SMILESCCN/C(=N\CCS(N)(=O)=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H22N4O4S/c1-2-16-14(18-7-8-23(15,19)20)17-6-5-11-3-4-12-13(9-11)22-10-21-12/h3-4,9H,2,5-8,10H2,1H3,(H2,15,19,20)(H2,16,17,18)
InChIKeyLIHHCYICVSGKRI-UHFFFAOYSA-N
MW342.42 g/mol
LogP-0.20
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine (PubChem CID 111381039) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
PubChem CID111381039
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
SMILESCCN/C(=N\CCS(N)(=O)=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H22N4O4S/c1-2-16-14(18-7-8-23(15,19)20)17-6-5-11-3-4-12-13(9-11)22-10-21-12/h3-4,9H,2,5-8,10H2,1H3,(H2,15,19,20)(H2,16,17,18)
InChIKeyLIHHCYICVSGKRI-UHFFFAOYSA-N
XLogP-0.20
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111380429
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111379978
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine
CID 111786485
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111786484
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831653
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111380988
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111354784
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111380739
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111844069
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111246415

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine (CID 111381039) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine is CCN/C(=N\CCS(N)(=O)=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine?
The InChIKey is LIHHCYICVSGKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-2-16-14(18-7-8-23(15,19)20)17-6-5-11-3-4-12-13(9-11)22-10-21-12/h3-4,9H,2,5-8,10H2,1H3,(H2,15,19,20)(H2,16,17,18).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine has a molecular weight of 342.42 g/mol, XLogP of -0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine is sourced from PubChem (CID 111381039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).