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

C17H22FIN4O2S — CID 111395418

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1cccc(S(N)(=O)=O)c1.I
InChIInChI=1S/C17H21FN4O2S.HI/c1-20-17(21-9-8-13-4-2-6-15(18)10-13)22-12-14-5-3-7-16(11-14)25(19,23)24;/h2-7,10-11H,8-9,12H2,1H3,(H2,19,23,24)(H2,20,21,22);1H
InChIKeyAYYHUKUUUWCINJ-UHFFFAOYSA-N
MW492.36 g/mol
LogP2.00
Rot. Bonds6

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

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111395418) has the molecular formula C17H22FIN4O2S and a molecular weight of 492.36 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111395418
Molecular FormulaC17H22FIN4O2S
Molecular Weight492.36 g/mol
Exact Mass492.05
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1cccc(S(N)(=O)=O)c1.I
InChIInChI=1S/C17H21FN4O2S.HI/c1-20-17(21-9-8-13-4-2-6-15(18)10-13)22-12-14-5-3-7-16(11-14)25(19,23)24;/h2-7,10-11H,8-9,12H2,1H3,(H2,19,23,24)(H2,20,21,22);1H
InChIKeyAYYHUKUUUWCINJ-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

1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(3-fluorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831979
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111245880
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111199024
1-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111396147
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111233396
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111626303
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111562242

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111395418) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1cccc(F)c1)NCc1cccc(S(N)(=O)=O)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AYYHUKUUUWCINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S.HI/c1-20-17(21-9-8-13-4-2-6-15(18)10-13)22-12-14-5-3-7-16(11-14)25(19,23)24;/h2-7,10-11H,8-9,12H2,1H3,(H2,19,23,24)(H2,20,21,22);1H.
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]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-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111395418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).