2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine

C22H31FN4O2S — CID 111624728

IUPAC2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C22H31FN4O2S/c1-6-24-21(26-16-22(2,3)18-8-7-9-19(23)14-18)25-15-17-10-12-20(13-11-17)30(28,29)27(4)5/h7-14H,6,15-16H2,1-5H3,(H2,24,25,26)
InChIKeyKBRAAOBYQUZDGT-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.11
Rot. Bonds8

About 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine (PubChem CID 111624728) has the molecular formula C22H31FN4O2S and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine.

Molecular Properties

Compound Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
PubChem CID111624728
Molecular FormulaC22H31FN4O2S
Molecular Weight434.58 g/mol
Exact Mass434.22
IUPAC Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C22H31FN4O2S/c1-6-24-21(26-16-22(2,3)18-8-7-9-19(23)14-18)25-15-17-10-12-20(13-11-17)30(28,29)27(4)5/h7-14H,6,15-16H2,1-5H3,(H2,24,25,26)
InChIKeyKBRAAOBYQUZDGT-UHFFFAOYSA-N
XLogP3.11
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.11
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'}

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Related Compounds

1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625179
N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111625559
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624990
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625259
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111948233
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111625302
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672042
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111625301
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418882
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672041
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine
CID 111625564
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111625097

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine?
The IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine (CID 111624728) is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine.
What is the SMILES notation for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine?
The canonical SMILES for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)(C)c1cccc(F)c1.
What is the InChIKey of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine?
The InChIKey is KBRAAOBYQUZDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2S/c1-6-24-21(26-16-22(2,3)18-8-7-9-19(23)14-18)25-15-17-10-12-20(13-11-17)30(28,29)27(4)5/h7-14H,6,15-16H2,1-5H3,(H2,24,25,26).
What are the key properties of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine?
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine has a molecular weight of 434.58 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine is sourced from PubChem (CID 111624728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).