1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C17H27F3IN3O2S — CID 109473294

IUPAC1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCC(CS(=O)(=O)c1ccc(C)c(C)c1)N/C(=N/C)NCCC(F)(F)F.I
InChIInChI=1S/C17H26F3N3O2S.HI/c1-5-14(23-16(21-4)22-9-8-17(18,19)20)11-26(24,25)15-7-6-12(2)13(3)10-15;/h6-7,10,14H,5,8-9,11H2,1-4H3,(H2,21,22,23);1H
InChIKeyIQJUWFIAKIFCAM-UHFFFAOYSA-N
MW521.39 g/mol
LogP3.59
Rot. Bonds7

About 1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473294) has the molecular formula C17H27F3IN3O2S and a molecular weight of 521.39 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473294
Molecular FormulaC17H27F3IN3O2S
Molecular Weight521.39 g/mol
Exact Mass521.08
IUPAC Name1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCC(CS(=O)(=O)c1ccc(C)c(C)c1)N/C(=N/C)NCCC(F)(F)F.I
InChIInChI=1S/C17H26F3N3O2S.HI/c1-5-14(23-16(21-4)22-9-8-17(18,19)20)11-26(24,25)15-7-6-12(2)13(3)10-15;/h6-7,10,14H,5,8-9,11H2,1-4H3,(H2,21,22,23);1H
InChIKeyIQJUWFIAKIFCAM-UHFFFAOYSA-N
XLogP3.59
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
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'}

Analyze 1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473294) is 1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCC(CS(=O)(=O)c1ccc(C)c(C)c1)N/C(=N/C)NCCC(F)(F)F.I.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is IQJUWFIAKIFCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2S.HI/c1-5-14(23-16(21-4)22-9-8-17(18,19)20)11-26(24,25)15-7-6-12(2)13(3)10-15;/h6-7,10,14H,5,8-9,11H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 521.39 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).