2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C15H22F3IN4O3S — CID 111810051

IUPAC2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCS(=O)(=O)NCC1CCC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H21F3N4O3S.HI/c16-15(17,18)25-13-6-4-12(5-7-13)22-14(19)20-8-9-26(23,24)21-10-11-2-1-3-11;/h4-7,11,21H,1-3,8-10H2,(H3,19,20,22);1H
InChIKeyROZCBXFIRWHARW-UHFFFAOYSA-N
MW522.33 g/mol
LogP2.65
Rot. Bonds8

About 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111810051) has the molecular formula C15H22F3IN4O3S and a molecular weight of 522.33 g/mol. Its IUPAC name is 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111810051
Molecular FormulaC15H22F3IN4O3S
Molecular Weight522.33 g/mol
Exact Mass522.04
IUPAC Name2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCS(=O)(=O)NCC1CCC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H21F3N4O3S.HI/c16-15(17,18)25-13-6-4-12(5-7-13)22-14(19)20-8-9-26(23,24)21-10-11-2-1-3-11;/h4-7,11,21H,1-3,8-10H2,(H3,19,20,22);1H
InChIKeyROZCBXFIRWHARW-UHFFFAOYSA-N
XLogP2.65
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.33
LogP ≤ 52.65
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111062587
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111819790
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111057011
2-(3-cyclohexyloxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111035488
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111810022
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111057012
2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111809859

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111810051) is 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\CCS(=O)(=O)NCC1CCC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is ROZCBXFIRWHARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O3S.HI/c16-15(17,18)25-13-6-4-12(5-7-13)22-14(19)20-8-9-26(23,24)21-10-11-2-1-3-11;/h4-7,11,21H,1-3,8-10H2,(H3,19,20,22);1H.
What are the key properties of 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 522.33 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111810051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).