2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C22H24FIN4O3S — CID 111068622

IUPAC2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)cc1.I
InChIInChI=1S/C22H23FN4O3S.HI/c1-30-20-10-8-19(9-11-20)27-22(24)25-14-17-5-3-7-21(13-17)31(28,29)26-15-16-4-2-6-18(23)12-16;/h2-13,26H,14-15H2,1H3,(H3,24,25,27);1H
InChIKeyHYCKAPOQSSFPOW-UHFFFAOYSA-N
MW570.43 g/mol
LogP3.86
Rot. Bonds8

About 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111068622) has the molecular formula C22H24FIN4O3S and a molecular weight of 570.43 g/mol. Its IUPAC name is 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111068622
Molecular FormulaC22H24FIN4O3S
Molecular Weight570.43 g/mol
Exact Mass570.06
IUPAC Name2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)cc1.I
InChIInChI=1S/C22H23FN4O3S.HI/c1-30-20-10-8-19(9-11-20)27-22(24)25-14-17-5-3-7-21(13-17)31(28,29)26-15-16-4-2-6-18(23)12-16;/h2-13,26H,14-15H2,1H3,(H3,24,25,27);1H
InChIKeyHYCKAPOQSSFPOW-UHFFFAOYSA-N
XLogP3.86
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.43
LogP ≤ 53.86
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-(2-methoxyethylsulfamoyl)phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111811710
1-(4-methoxyphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059365
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111811681
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
N-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111092007
2-[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801806
2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111068655
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111061365
1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942157

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111068622) is 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)cc1.I.
What is the InChIKey of 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is HYCKAPOQSSFPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S.HI/c1-30-20-10-8-19(9-11-20)27-22(24)25-14-17-5-3-7-21(13-17)31(28,29)26-15-16-4-2-6-18(23)12-16;/h2-13,26H,14-15H2,1H3,(H3,24,25,27);1H.
What are the key properties of 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 570.43 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111068622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).