1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C16H26F3IN4O2S — CID 111267426

IUPAC1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C16H25F3N4O2S.HI/c1-4-26(24,25)23(3)10-6-9-21-15(20-2)22-12-13-7-5-8-14(11-13)16(17,18)19;/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H2,20,21,22);1H
InChIKeyURKVHKWSYDQTME-UHFFFAOYSA-N
MW522.38 g/mol
LogP2.66
Rot. Bonds8

About 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111267426) has the molecular formula C16H26F3IN4O2S and a molecular weight of 522.38 g/mol. Its IUPAC name is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111267426
Molecular FormulaC16H26F3IN4O2S
Molecular Weight522.38 g/mol
Exact Mass522.08
IUPAC Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C16H25F3N4O2S.HI/c1-4-26(24,25)23(3)10-6-9-21-15(20-2)22-12-13-7-5-8-14(11-13)16(17,18)19;/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H2,20,21,22);1H
InChIKeyURKVHKWSYDQTME-UHFFFAOYSA-N
XLogP2.66
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
1-[3-(diethylamino)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267962
1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110954041
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249617
1-(3-benzylsulfonylpropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268154
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871031
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573701
1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267700
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268309
1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111224999
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182997

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111267426) is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is URKVHKWSYDQTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O2S.HI/c1-4-26(24,25)23(3)10-6-9-21-15(20-2)22-12-13-7-5-8-14(11-13)16(17,18)19;/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 522.38 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111267426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).