1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C19H23F3N4O2S — CID 111420195

IUPAC1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H23F3N4O2S/c1-3-24-18(25-12-14-4-8-16(9-5-14)19(20,21)22)26-13-15-6-10-17(11-7-15)29(27,28)23-2/h4-11,23H,3,12-13H2,1-2H3,(H2,24,25,26)
InChIKeyCXCXGQWKQRASNT-UHFFFAOYSA-N
MW428.48 g/mol
LogP2.87
Rot. Bonds7

About 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111420195) has the molecular formula C19H23F3N4O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111420195
Molecular FormulaC19H23F3N4O2S
Molecular Weight428.48 g/mol
Exact Mass428.15
IUPAC Name1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H23F3N4O2S/c1-3-24-18(25-12-14-4-8-16(9-5-14)19(20,21)22)26-13-15-6-10-17(11-7-15)29(27,28)23-2/h4-11,23H,3,12-13H2,1-2H3,(H2,24,25,26)
InChIKeyCXCXGQWKQRASNT-UHFFFAOYSA-N
XLogP2.87
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.87
H-Bond Donors ≤ 53
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-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111876629
4-[[[ethylamino-[[4-(methylsulfamoyl)phenyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873698
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257962
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420310
methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111420023
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229221
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982056
1-ethyl-3-(2-ethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111890928
1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110978655
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420779

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111420195) is 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is CXCXGQWKQRASNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2S/c1-3-24-18(25-12-14-4-8-16(9-5-14)19(20,21)22)26-13-15-6-10-17(11-7-15)29(27,28)23-2/h4-11,23H,3,12-13H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 428.48 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111420195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).