1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C20H28FIN4O3S — CID 111181596

IUPAC1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCS(=O)(=O)Nc1ccc(C)c(F)c1.I
InChIInChI=1S/C20H27FN4O3S.HI/c1-4-22-20(24-14-16-6-9-18(28-3)10-7-16)23-11-12-29(26,27)25-17-8-5-15(2)19(21)13-17;/h5-10,13,25H,4,11-12,14H2,1-3H3,(H2,22,23,24);1H
InChIKeySRSLAQCYJFZTLM-UHFFFAOYSA-N
MW550.44 g/mol
LogP3.26
Rot. Bonds9

About 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111181596) has the molecular formula C20H28FIN4O3S and a molecular weight of 550.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111181596
Molecular FormulaC20H28FIN4O3S
Molecular Weight550.44 g/mol
Exact Mass550.09
IUPAC Name1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCS(=O)(=O)Nc1ccc(C)c(F)c1.I
InChIInChI=1S/C20H27FN4O3S.HI/c1-4-22-20(24-14-16-6-9-18(28-3)10-7-16)23-11-12-29(26,27)25-17-8-5-15(2)19(21)13-17;/h5-10,13,25H,4,11-12,14H2,1-3H3,(H2,22,23,24);1H
InChIKeySRSLAQCYJFZTLM-UHFFFAOYSA-N
XLogP3.26
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.44
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974384
1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110977776
N-[2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111845164
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111846475
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111588523
1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111240492
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111998001
1-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192811
1-(cyclopropylmethyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111867717
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111578179
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183002
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111853782

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111181596) is 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCCS(=O)(=O)Nc1ccc(C)c(F)c1.I.
What is the InChIKey of 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SRSLAQCYJFZTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S.HI/c1-4-22-20(24-14-16-6-9-18(28-3)10-7-16)23-11-12-29(26,27)25-17-8-5-15(2)19(21)13-17;/h5-10,13,25H,4,11-12,14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 550.44 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111181596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).