1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine

C21H27FN4O2S — CID 111638964

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C21H27FN4O2S/c1-23-20(25-15-21(11-12-21)17-8-6-9-18(22)13-17)24-14-16-7-4-5-10-19(16)29(27,28)26(2)3/h4-10,13H,11-12,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyVSQLQGIWVAXEDG-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.47
Rot. Bonds7

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine (PubChem CID 111638964) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
PubChem CID111638964
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C21H27FN4O2S/c1-23-20(25-15-21(11-12-21)17-8-6-9-18(22)13-17)24-14-16-7-4-5-10-19(16)29(27,28)26(2)3/h4-10,13H,11-12,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyVSQLQGIWVAXEDG-UHFFFAOYSA-N
XLogP2.47
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.47
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-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111855502
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111638072
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111638448
1-[2-(benzenesulfonyl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638808
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111638400
1-[2-(benzenesulfonyl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638807
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111638794
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639408
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639048
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847287

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine (CID 111638964) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine is C/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The InChIKey is VSQLQGIWVAXEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-23-20(25-15-21(11-12-21)17-8-6-9-18(22)13-17)24-14-16-7-4-5-10-19(16)29(27,28)26(2)3/h4-10,13H,11-12,14-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine has a molecular weight of 418.54 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111638964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).