1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C15H24F3IN4O3S — CID 111848042

IUPAC1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCNS(=O)(=O)CC.I
InChIInChI=1S/C15H23F3N4O3S.HI/c1-3-19-14(20-9-10-22-26(23,24)4-2)21-11-12-7-5-6-8-13(12)25-15(16,17)18;/h5-8,22H,3-4,9-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyBKRVZTQSVDOXSH-UHFFFAOYSA-N
MW524.35 g/mol
LogP2.20
Rot. Bonds9

About 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111848042) has the molecular formula C15H24F3IN4O3S and a molecular weight of 524.35 g/mol. Its IUPAC name is 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111848042
Molecular FormulaC15H24F3IN4O3S
Molecular Weight524.35 g/mol
Exact Mass524.06
IUPAC Name1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCNS(=O)(=O)CC.I
InChIInChI=1S/C15H23F3N4O3S.HI/c1-3-19-14(20-9-10-22-26(23,24)4-2)21-11-12-7-5-6-8-13(12)25-15(16,17)18;/h5-8,22H,3-4,9-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyBKRVZTQSVDOXSH-UHFFFAOYSA-N
XLogP2.20
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.35
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111848218
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848501
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111881657
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847454
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111634791
1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847405
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847989
N-butan-2-yl-3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111848081
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848188
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848100
N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111690518
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848189

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111848042) is 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCNS(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BKRVZTQSVDOXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O3S.HI/c1-3-19-14(20-9-10-22-26(23,24)4-2)21-11-12-7-5-6-8-13(12)25-15(16,17)18;/h5-8,22H,3-4,9-11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 524.35 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111848042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).