1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

C15H25FN4O2S — CID 111230265

IUPAC1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCCc1ccc(F)cc1
InChIInChI=1S/C15H25FN4O2S/c1-3-23(21,22)20-11-4-10-18-15(17-2)19-12-9-13-5-7-14(16)8-6-13/h5-8,20H,3-4,9-12H2,1-2H3,(H2,17,18,19)
InChIKeyRMBJLVRDIRDVKE-UHFFFAOYSA-N
MW344.46 g/mol
LogP0.86
Rot. Bonds9

About 1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111230265) has the molecular formula C15H25FN4O2S and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111230265
Molecular FormulaC15H25FN4O2S
Molecular Weight344.46 g/mol
Exact Mass344.17
IUPAC Name1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCCc1ccc(F)cc1
InChIInChI=1S/C15H25FN4O2S/c1-3-23(21,22)20-11-4-10-18-15(17-2)19-12-9-13-5-7-14(16)8-6-13/h5-8,20H,3-4,9-12H2,1-2H3,(H2,17,18,19)
InChIKeyRMBJLVRDIRDVKE-UHFFFAOYSA-N
XLogP0.86
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.86
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-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232828
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128237
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311369
1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111648666
1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845859
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549267
1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111782794
1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340180
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229089
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230352
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229219

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (CID 111230265) is 1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is CCS(=O)(=O)NCCCN/C(=N\C)NCCc1ccc(F)cc1.
What is the InChIKey of 1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is RMBJLVRDIRDVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4O2S/c1-3-23(21,22)20-11-4-10-18-15(17-2)19-12-9-13-5-7-14(16)8-6-13/h5-8,20H,3-4,9-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 344.46 g/mol, XLogP of 0.86, 9 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-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111230265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).