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

C19H23F3N4O2S — CID 111295295

IUPAC1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1ccccc1NS(C)(=O)=O
InChIInChI=1S/C19H23F3N4O2S/c1-23-18(24-12-11-14-7-9-16(10-8-14)19(20,21)22)25-13-15-5-3-4-6-17(15)26-29(2,27)28/h3-10,26H,11-13H2,1-2H3,(H2,23,24,25)
InChIKeyVBCYFXDMXXMYLX-UHFFFAOYSA-N
MW428.48 g/mol
LogP2.98
Rot. Bonds7

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

1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295295) has the molecular formula C19H23F3N4O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295295
Molecular FormulaC19H23F3N4O2S
Molecular Weight428.48 g/mol
Exact Mass428.15
IUPAC Name1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1ccccc1NS(C)(=O)=O
InChIInChI=1S/C19H23F3N4O2S/c1-23-18(24-12-11-14-7-9-16(10-8-14)19(20,21)22)25-13-15-5-3-4-6-17(15)26-29(2,27)28/h3-10,26H,11-13H2,1-2H3,(H2,23,24,25)
InChIKeyVBCYFXDMXXMYLX-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420592
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295635
1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110953016
1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111175069
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 75364847
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257573
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295343
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295581
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295562
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111613464
1-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111608135
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611729

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295295) is 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is C/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1ccccc1NS(C)(=O)=O.
What is the InChIKey of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is VBCYFXDMXXMYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2S/c1-23-18(24-12-11-14-7-9-16(10-8-14)19(20,21)22)25-13-15-5-3-4-6-17(15)26-29(2,27)28/h3-10,26H,11-13H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 428.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).