1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C14H24FIN4O2S — CID 111232828

IUPAC1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCc1ccc(F)cc1.I
InChIInChI=1S/C14H23FN4O2S.HI/c1-3-22(20,21)19-10-4-9-17-14(16-2)18-11-12-5-7-13(15)8-6-12;/h5-8,19H,3-4,9-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyPXTSWCRURNEWSZ-UHFFFAOYSA-N
MW458.34 g/mol
LogP1.44
Rot. Bonds8

About 1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111232828) has the molecular formula C14H24FIN4O2S and a molecular weight of 458.34 g/mol. Its IUPAC name is 1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111232828
Molecular FormulaC14H24FIN4O2S
Molecular Weight458.34 g/mol
Exact Mass458.06
IUPAC Name1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCc1ccc(F)cc1.I
InChIInChI=1S/C14H23FN4O2S.HI/c1-3-22(20,21)19-10-4-9-17-14(16-2)18-11-12-5-7-13(15)8-6-12;/h5-8,19H,3-4,9-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyPXTSWCRURNEWSZ-UHFFFAOYSA-N
XLogP1.44
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 51.44
H-Bond Donors ≤ 53
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-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230265
1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845859
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311369
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243816
1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111231619
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-[2-(ethylsulfonylamino)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854332
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230352
1-[4-(4-fluorophenoxy)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233202
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111233396
1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231644

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111232828) is 1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is CCS(=O)(=O)NCCCN/C(=N\C)NCc1ccc(F)cc1.I.
What is the InChIKey of 1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is PXTSWCRURNEWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4O2S.HI/c1-3-22(20,21)19-10-4-9-17-14(16-2)18-11-12-5-7-13(15)8-6-12;/h5-8,19H,3-4,9-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 458.34 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111232828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).