1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine

C17H22N4O2S — CID 110952762

IUPAC1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCc1ccccc1
InChIInChI=1S/C17H22N4O2S/c1-2-19-17(20-12-14-7-4-3-5-8-14)21-13-15-9-6-10-16(11-15)24(18,22)23/h3-11H,2,12-13H2,1H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyGZRPAYLSBJUXFS-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.59
Rot. Bonds6

About 1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine

1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 110952762) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID110952762
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCc1ccccc1
InChIInChI=1S/C17H22N4O2S/c1-2-19-17(20-12-14-7-4-3-5-8-14)21-13-15-9-6-10-16(11-15)24(18,22)23/h3-11H,2,12-13H2,1H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyGZRPAYLSBJUXFS-UHFFFAOYSA-N
XLogP1.59
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.59
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

4-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875099
1-(2,2-diphenylethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111356902
1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110980478
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111893870
1-(cyclopropylmethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111870205
1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111557440
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111522283
1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111325891
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111691821
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468590
1-ethyl-3-(7-methyloctyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111204637
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111176654

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine (CID 110952762) is 1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is GZRPAYLSBJUXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-19-17(20-12-14-7-4-3-5-8-14)21-13-15-9-6-10-16(11-15)24(18,22)23/h3-11H,2,12-13H2,1H3,(H2,18,22,23)(H2,19,20,21).
What are the key properties of 1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine?
1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 346.46 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 110952762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).