1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine

C21H19FIN3O3S — CID 142418383

IUPAC1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine
SMILESCOc1ccc(-c2cc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cc(F)c2I)cc1
InChIInChI=1S/C21H19FIN3O3S/c1-29-16-9-7-15(8-10-16)18-11-14(12-19(22)20(18)23)13-25-21(24)26-30(27,28)17-5-3-2-4-6-17/h2-12H,13H2,1H3,(H3,24,25,26)
InChIKeyDMNCKMGTKSSKDY-UHFFFAOYSA-N
MW539.37 g/mol
LogP3.90
Rot. Bonds6

About 1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine

1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine (PubChem CID 142418383) has the molecular formula C21H19FIN3O3S and a molecular weight of 539.37 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine
PubChem CID142418383
Molecular FormulaC21H19FIN3O3S
Molecular Weight539.37 g/mol
Exact Mass539.02
IUPAC Name1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine
SMILESCOc1ccc(-c2cc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cc(F)c2I)cc1
InChIInChI=1S/C21H19FIN3O3S/c1-29-16-9-7-15(8-10-16)18-11-14(12-19(22)20(18)23)13-25-21(24)26-30(27,28)17-5-3-2-4-6-17/h2-12H,13H2,1H3,(H3,24,25,26)
InChIKeyDMNCKMGTKSSKDY-UHFFFAOYSA-N
XLogP3.90
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.37
LogP ≤ 53.90
H-Bond Donors ≤ 52
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'}

Analyze 1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine
CID 142418354
2-[[4-(4-chlorophenyl)-3-(4-methoxyphenyl)phenyl]methyl]-1-thiophen-2-ylsulfonylguanidine
CID 142418362
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
CID 134227610
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine
CID 134228127
1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
CID 163472176
N-[4,5-difluoro-2-(4-methoxyphenyl)phenyl]benzenesulfonamide
CID 67653567
1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine
CID 137313426
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine
CID 134227830
1-(4-methoxyphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059365
2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111068622
N-[2-(aminomethyl)-3-fluorophenyl]-4-methoxybenzenesulfonamide
CID 43580855
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine (CID 142418383) is 1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine is COc1ccc(-c2cc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cc(F)c2I)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine?
The InChIKey is DMNCKMGTKSSKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FIN3O3S/c1-29-16-9-7-15(8-10-16)18-11-14(12-19(22)20(18)23)13-25-21(24)26-30(27,28)17-5-3-2-4-6-17/h2-12H,13H2,1H3,(H3,24,25,26).
What are the key properties of 1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine?
1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine has a molecular weight of 539.37 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine is sourced from PubChem (CID 142418383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).