2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine

C12H20N4O2S — CID 110954988

IUPAC2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCS(N)(=O)=O
InChIInChI=1S/C12H20N4O2S/c1-2-14-12(15-8-9-19(13,17)18)16-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H2,13,17,18)(H2,14,15,16)
InChIKeyVTPGNRDMRBBPGG-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.03
Rot. Bonds6

About 2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine

2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine (PubChem CID 110954988) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine
PubChem CID110954988
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCS(N)(=O)=O
InChIInChI=1S/C12H20N4O2S/c1-2-14-12(15-8-9-19(13,17)18)16-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H2,13,17,18)(H2,14,15,16)
InChIKeyVTPGNRDMRBBPGG-UHFFFAOYSA-N
XLogP0.03
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111846475
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
CID 111046617
1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872073
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111046619
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111233859
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111853782
1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872072
1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111131467
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198916
2-benzyl-1-(2-ethoxyethyl)-3-ethylguanidine
CID 110954950
2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine
CID 111758662

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine (CID 110954988) is 2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine is CCN/C(=N\Cc1ccccc1)NCCS(N)(=O)=O.
What is the InChIKey of 2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine?
The InChIKey is VTPGNRDMRBBPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-2-14-12(15-8-9-19(13,17)18)16-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H2,13,17,18)(H2,14,15,16).
What are the key properties of 2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine?
2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine has a molecular weight of 284.38 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine is sourced from PubChem (CID 110954988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).