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

C22H28IN5O2S — CID 111864475

IUPAC2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C22H27N5O2S.HI/c1-2-23-22(25-16-18-30(28,29)21-7-4-3-5-8-21)24-15-13-19-9-11-20(12-10-19)27-17-6-14-26-27;/h3-12,14,17H,2,13,15-16,18H2,1H3,(H2,23,24,25);1H
InChIKeyCVEGQTVFKKGVQT-UHFFFAOYSA-N
MW553.47 g/mol
LogP3.06
Rot. Bonds9

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

2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111864475) has the molecular formula C22H28IN5O2S and a molecular weight of 553.47 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111864475
Molecular FormulaC22H28IN5O2S
Molecular Weight553.47 g/mol
Exact Mass553.10
IUPAC Name2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C22H27N5O2S.HI/c1-2-23-22(25-16-18-30(28,29)21-7-4-3-5-8-21)24-15-13-19-9-11-20(12-10-19)27-17-6-14-26-27;/h3-12,14,17H,2,13,15-16,18H2,1H3,(H2,23,24,25);1H
InChIKeyCVEGQTVFKKGVQT-UHFFFAOYSA-N
XLogP3.06
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
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-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide
CID 111864473
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111863846
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111864457
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111864458
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111223168
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111863823
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863640
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530926
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111864475) is 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)c1ccccc1)NCCc1ccc(-n2cccn2)cc1.I.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is CVEGQTVFKKGVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S.HI/c1-2-23-22(25-16-18-30(28,29)21-7-4-3-5-8-21)24-15-13-19-9-11-20(12-10-19)27-17-6-14-26-27;/h3-12,14,17H,2,13,15-16,18H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 553.47 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111864475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).