1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine

C15H25FN4O2S — CID 111845859

IUPAC1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCc1ccc(C)c(F)c1
InChIInChI=1S/C15H25FN4O2S/c1-4-23(21,22)20-9-5-8-18-15(17-3)19-11-13-7-6-12(2)14(16)10-13/h6-7,10,20H,4-5,8-9,11H2,1-3H3,(H2,17,18,19)
InChIKeyYMZRTVWIGITZRO-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.13
Rot. Bonds8

About 1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine

1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111845859) has the molecular formula C15H25FN4O2S and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
PubChem CID111845859
Molecular FormulaC15H25FN4O2S
Molecular Weight344.46 g/mol
Exact Mass344.17
IUPAC Name1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCc1ccc(C)c(F)c1
InChIInChI=1S/C15H25FN4O2S/c1-4-23(21,22)20-9-5-8-18-15(17-3)19-11-13-7-6-12(2)14(16)10-13/h6-7,10,20H,4-5,8-9,11H2,1-3H3,(H2,17,18,19)
InChIKeyYMZRTVWIGITZRO-UHFFFAOYSA-N
XLogP1.13
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.13
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'}

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Related Compounds

1-[2-(ethylsulfonylamino)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854332
1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232828
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111844628
1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230265
1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111846547
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111846603
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111844521
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243816
methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111846420
1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111648666
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135631

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine (CID 111845859) is 1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine is CCS(=O)(=O)NCCCN/C(=N\C)NCc1ccc(C)c(F)c1.
What is the InChIKey of 1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is YMZRTVWIGITZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4O2S/c1-4-23(21,22)20-9-5-8-18-15(17-3)19-11-13-7-6-12(2)14(16)10-13/h6-7,10,20H,4-5,8-9,11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 344.46 g/mol, XLogP of 1.13, 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-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111845859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).