1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C21H24FIN4O3S — CID 111233478

IUPAC1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESI.NS(=O)(=O)c1ccc(C/N=C(\NCCc2ccco2)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4O3S.HI/c22-18-7-3-16(4-8-18)14-25-21(24-12-11-19-2-1-13-29-19)26-15-17-5-9-20(10-6-17)30(23,27)28;/h1-10,13H,11-12,14-15H2,(H2,23,27,28)(H2,24,25,26);1H
InChIKeyYCNIMIRKQSFASP-UHFFFAOYSA-N
MW558.42 g/mol
LogP3.16
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111233478) has the molecular formula C21H24FIN4O3S and a molecular weight of 558.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111233478
Molecular FormulaC21H24FIN4O3S
Molecular Weight558.42 g/mol
Exact Mass558.06
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESI.NS(=O)(=O)c1ccc(C/N=C(\NCCc2ccco2)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4O3S.HI/c22-18-7-3-16(4-8-18)14-25-21(24-12-11-19-2-1-13-29-19)26-15-17-5-9-20(10-6-17)30(23,27)28;/h1-10,13H,11-12,14-15H2,(H2,23,27,28)(H2,24,25,26);1H
InChIKeyYCNIMIRKQSFASP-UHFFFAOYSA-N
XLogP3.16
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.42
LogP ≤ 53.16
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

2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111176404
1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111218176
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111343623
1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 110970313
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111248842
1-[2-(furan-2-yl)ethyl]-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111610871
1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110059641
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111516788
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111240850
2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111753590
1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide
CID 110051071
1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110060095

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111233478) is 1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is I.NS(=O)(=O)c1ccc(C/N=C(\NCCc2ccco2)NCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YCNIMIRKQSFASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S.HI/c22-18-7-3-16(4-8-18)14-25-21(24-12-11-19-2-1-13-29-19)26-15-17-5-9-20(10-6-17)30(23,27)28;/h1-10,13H,11-12,14-15H2,(H2,23,27,28)(H2,24,25,26);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 558.42 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111233478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).