1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C17H20ClFIN3O3S — CID 111824671

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2cc(F)ccc2CS(C)(=O)=O)cc1Cl.I
InChIInChI=1S/C17H19ClFN3O3S.HI/c1-25-16-6-5-14(8-15(16)18)22-17(20)21-9-12-7-13(19)4-3-11(12)10-26(2,23)24;/h3-8H,9-10H2,1-2H3,(H3,20,21,22);1H
InChIKeyZKQCADBLHYIUQQ-UHFFFAOYSA-N
MW527.79 g/mol
LogP3.58
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111824671) has the molecular formula C17H20ClFIN3O3S and a molecular weight of 527.79 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111824671
Molecular FormulaC17H20ClFIN3O3S
Molecular Weight527.79 g/mol
Exact Mass526.99
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2cc(F)ccc2CS(C)(=O)=O)cc1Cl.I
InChIInChI=1S/C17H19ClFN3O3S.HI/c1-25-16-6-5-14(8-15(16)18)22-17(20)21-9-12-7-13(19)4-3-11(12)10-26(2,23)24;/h3-8H,9-10H2,1-2H3,(H3,20,21,22);1H
InChIKeyZKQCADBLHYIUQQ-UHFFFAOYSA-N
XLogP3.58
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.79
LogP ≤ 53.58
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-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide 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-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824637
2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089345
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111045106
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066322
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111824705
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine
CID 111824658
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine
CID 111824706
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973790
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111812177
1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine
CID 122098121

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111824671) is 1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2cc(F)ccc2CS(C)(=O)=O)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ZKQCADBLHYIUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3S.HI/c1-25-16-6-5-14(8-15(16)18)22-17(20)21-9-12-7-13(19)4-3-11(12)10-26(2,23)24;/h3-8H,9-10H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 527.79 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111824671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).