1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H22F3IN4O2S — CID 109471706

IUPAC1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCCC(F)(F)F.I
InChIInChI=1S/C14H21F3N4O2S.HI/c1-3-19-13(20-8-7-14(15,16)17)21-10-11-5-4-6-12(9-11)24(22,23)18-2;/h4-6,9,18H,3,7-8,10H2,1-2H3,(H2,19,20,21);1H
InChIKeyOVIXBWWYZFSADI-UHFFFAOYSA-N
MW494.32 g/mol
LogP2.22
Rot. Bonds7

About 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471706) has the molecular formula C14H22F3IN4O2S and a molecular weight of 494.32 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471706
Molecular FormulaC14H22F3IN4O2S
Molecular Weight494.32 g/mol
Exact Mass494.05
IUPAC Name1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCCC(F)(F)F.I
InChIInChI=1S/C14H21F3N4O2S.HI/c1-3-19-13(20-8-7-14(15,16)17)21-10-11-5-4-6-12(9-11)24(22,23)18-2;/h4-6,9,18H,3,7-8,10H2,1-2H3,(H2,19,20,21);1H
InChIKeyOVIXBWWYZFSADI-UHFFFAOYSA-N
XLogP2.22
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.32
LogP ≤ 52.22
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-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474636
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111649353
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474783
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111176654
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111360626
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111320241
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111876629
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474490
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473464
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111681602
1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708427

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471706) is 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is OVIXBWWYZFSADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2S.HI/c1-3-19-13(20-8-7-14(15,16)17)21-10-11-5-4-6-12(9-11)24(22,23)18-2;/h4-6,9,18H,3,7-8,10H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 494.32 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).