1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C21H27IN6O2S — CID 111864457

IUPAC1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C21H26N6O2S.HI/c1-2-23-21(25-16-18-5-3-6-20(15-18)30(22,28)29)24-13-11-17-7-9-19(10-8-17)27-14-4-12-26-27;/h3-10,12,14-15H,2,11,13,16H2,1H3,(H2,22,28,29)(H2,23,24,25);1H
InChIKeyVTVJERIUQWYZDC-UHFFFAOYSA-N
MW554.46 g/mol
LogP2.44
Rot. Bonds8

About 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111864457) has the molecular formula C21H27IN6O2S and a molecular weight of 554.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111864457
Molecular FormulaC21H27IN6O2S
Molecular Weight554.46 g/mol
Exact Mass554.10
IUPAC Name1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C21H26N6O2S.HI/c1-2-23-21(25-16-18-5-3-6-20(15-18)30(22,28)29)24-13-11-17-7-9-19(10-8-17)27-14-4-12-26-27;/h3-10,12,14-15H,2,11,13,16H2,1H3,(H2,22,28,29)(H2,23,24,25);1H
InChIKeyVTVJERIUQWYZDC-UHFFFAOYSA-N
XLogP2.44
TPSA114.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.46
LogP ≤ 52.44
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111864458
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111792176
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111169563
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792177
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863685
1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295349
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864475
3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632315
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864156
1-ethyl-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111864457) is 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCc1ccc(-n2cccn2)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is VTVJERIUQWYZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S.HI/c1-2-23-21(25-16-18-5-3-6-20(15-18)30(22,28)29)24-13-11-17-7-9-19(10-8-17)27-14-4-12-26-27;/h3-10,12,14-15H,2,11,13,16H2,1H3,(H2,22,28,29)(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 554.46 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111864457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).