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

C16H25F3N4O2S — CID 111787741

IUPAC1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C16H25F3N4O2S/c1-5-20-14(22-11-15(2,3)23-26(4,24)25)21-10-12-6-8-13(9-7-12)16(17,18)19/h6-9,23H,5,10-11H2,1-4H3,(H2,20,21,22)
InChIKeyJXIUOMZPJQBIMF-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.09
Rot. Bonds7

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

1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111787741) has the molecular formula C16H25F3N4O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111787741
Molecular FormulaC16H25F3N4O2S
Molecular Weight394.46 g/mol
Exact Mass394.17
IUPAC Name1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C16H25F3N4O2S/c1-5-20-14(22-11-15(2,3)23-26(4,24)25)21-10-12-6-8-13(9-7-12)16(17,18)19/h6-9,23H,5,10-11H2,1-4H3,(H2,20,21,22)
InChIKeyJXIUOMZPJQBIMF-UHFFFAOYSA-N
XLogP2.09
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.09
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-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111781834
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111783637
1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111112014
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111420471
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111769435
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420195
1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782578
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111315002
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420310
1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111604703
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111787741) is 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(C)(C)NS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is JXIUOMZPJQBIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O2S/c1-5-20-14(22-11-15(2,3)23-26(4,24)25)21-10-12-6-8-13(9-7-12)16(17,18)19/h6-9,23H,5,10-11H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 394.46 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111787741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).