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

C17H22FIN4O2S — CID 111233396

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCc1ccc(F)cc1.I
InChIInChI=1S/C17H21FN4O2S.HI/c1-20-17(22-12-14-2-6-15(18)7-3-14)21-11-10-13-4-8-16(9-5-13)25(19,23)24;/h2-9H,10-12H2,1H3,(H2,19,23,24)(H2,20,21,22);1H
InChIKeyCSEDORPOEVUYRP-UHFFFAOYSA-N
MW492.36 g/mol
LogP2.00
Rot. Bonds6

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

1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111233396) has the molecular formula C17H22FIN4O2S and a molecular weight of 492.36 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111233396
Molecular FormulaC17H22FIN4O2S
Molecular Weight492.36 g/mol
Exact Mass492.05
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCc1ccc(F)cc1.I
InChIInChI=1S/C17H21FN4O2S.HI/c1-20-17(22-12-14-2-6-15(18)7-3-14)21-11-10-13-4-8-16(9-5-13)25(19,23)24;/h2-9H,10-12H2,1H3,(H2,19,23,24)(H2,20,21,22);1H
InChIKeyCSEDORPOEVUYRP-UHFFFAOYSA-N
XLogP2.00
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111902108
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229219
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111846603
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230352
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111410952
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111344324
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111245766
2-methyl-1-[2-(4-sulfamoylphenyl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848010
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111170022

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111233396) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCc1ccc(F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is CSEDORPOEVUYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S.HI/c1-20-17(22-12-14-2-6-15(18)7-3-14)21-11-10-13-4-8-16(9-5-13)25(19,23)24;/h2-9H,10-12H2,1H3,(H2,19,23,24)(H2,20,21,22);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 492.36 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111233396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).