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

C19H23F3N4O2S — CID 111295349

IUPAC1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H23F3N4O2S/c1-2-24-18(26-13-15-4-3-5-17(12-15)29(23,27)28)25-11-10-14-6-8-16(9-7-14)19(20,21)22/h3-9,12H,2,10-11,13H2,1H3,(H2,23,27,28)(H2,24,25,26)
InChIKeyUWMWCJNTSBBSEM-UHFFFAOYSA-N
MW428.48 g/mol
LogP2.65
Rot. Bonds7

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

1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295349) has the molecular formula C19H23F3N4O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295349
Molecular FormulaC19H23F3N4O2S
Molecular Weight428.48 g/mol
Exact Mass428.15
IUPAC Name1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H23F3N4O2S/c1-2-24-18(26-13-15-4-3-5-17(12-15)29(23,27)28)25-11-10-14-6-8-16(9-7-14)19(20,21)22/h3-9,12H,2,10-11,13H2,1H3,(H2,23,27,28)(H2,24,25,26)
InChIKeyUWMWCJNTSBBSEM-UHFFFAOYSA-N
XLogP2.65
TPSA96.58 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 ≤ 52.65
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-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111169563
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111864458
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111864457
1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 110952762
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111358024
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111268108
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111691821
1-ethyl-3-(7-methyloctyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111204637
1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110980478
4-[[[ethylamino-[2-[4-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111295447

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295349) is 1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is UWMWCJNTSBBSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2S/c1-2-24-18(26-13-15-4-3-5-17(12-15)29(23,27)28)25-11-10-14-6-8-16(9-7-14)19(20,21)22/h3-9,12H,2,10-11,13H2,1H3,(H2,23,27,28)(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 428.48 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).