1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C19H27IN4O2S — CID 111360626

IUPAC1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCc1ccccc1C.I
InChIInChI=1S/C19H26N4O2S.HI/c1-4-21-19(23-14-17-10-6-5-8-15(17)2)22-13-16-9-7-11-18(12-16)26(24,25)20-3;/h5-12,20H,4,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyISQHMMVWWCJSFU-UHFFFAOYSA-N
MW502.42 g/mol
LogP2.78
Rot. Bonds7

About 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111360626) has the molecular formula C19H27IN4O2S and a molecular weight of 502.42 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111360626
Molecular FormulaC19H27IN4O2S
Molecular Weight502.42 g/mol
Exact Mass502.09
IUPAC Name1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCc1ccccc1C.I
InChIInChI=1S/C19H26N4O2S.HI/c1-4-21-19(23-14-17-10-6-5-8-15(17)2)22-13-16-9-7-11-18(12-16)26(24,25)20-3;/h5-12,20H,4,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyISQHMMVWWCJSFU-UHFFFAOYSA-N
XLogP2.78
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 52.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111176654
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360628
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111649353
3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111360128
1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471706
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111591437
1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708427
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359949
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111876629
2-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766852
1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 110952762
1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111359958

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111360626) is 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCc1ccccc1C.I.
What is the InChIKey of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ISQHMMVWWCJSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.HI/c1-4-21-19(23-14-17-10-6-5-8-15(17)2)22-13-16-9-7-11-18(12-16)26(24,25)20-3;/h5-12,20H,4,13-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111360626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).