2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C19H23F3N4O2S — CID 111268135

IUPAC2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(CS(=O)(=O)NC)c1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H23F3N4O2S/c1-23-18(26-12-15-6-4-8-17(10-15)19(20,21)22)25-11-14-5-3-7-16(9-14)13-29(27,28)24-2/h3-10,24H,11-13H2,1-2H3,(H2,23,25,26)
InChIKeyCHORKBYSABHTRP-UHFFFAOYSA-N
MW428.48 g/mol
LogP2.62
Rot. Bonds7

About 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111268135) has the molecular formula C19H23F3N4O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111268135
Molecular FormulaC19H23F3N4O2S
Molecular Weight428.48 g/mol
Exact Mass428.15
IUPAC Name2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(CS(=O)(=O)NC)c1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H23F3N4O2S/c1-23-18(26-12-15-6-4-8-17(10-15)19(20,21)22)25-11-14-5-3-7-16(9-14)13-29(27,28)24-2/h3-10,24H,11-13H2,1-2H3,(H2,23,25,26)
InChIKeyCHORKBYSABHTRP-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111636672
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573701
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine
CID 111130566
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130565
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259499
N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111268100
1-(3-benzylsulfonylpropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268154
1-benzyl-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110953648
N-methyl-4-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267064
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111268135) is 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCc1cccc(CS(=O)(=O)NC)c1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is CHORKBYSABHTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2S/c1-23-18(26-12-15-6-4-8-17(10-15)19(20,21)22)25-11-14-5-3-7-16(9-14)13-29(27,28)24-2/h3-10,24H,11-13H2,1-2H3,(H2,23,25,26).
What are the key properties of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 428.48 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111268135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).