2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine

C21H27FN4O2S — CID 111361559

IUPAC2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC2CC2)cc1)NCCc1ccccc1F
InChIInChI=1S/C21H27FN4O2S/c1-2-23-21(24-14-13-17-5-3-4-6-20(17)22)25-15-16-7-11-19(12-8-16)29(27,28)26-18-9-10-18/h3-8,11-12,18,26H,2,9-10,13-15H2,1H3,(H2,23,24,25)
InChIKeyUCPTYRVOOXMMQL-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.56
Rot. Bonds9

About 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine

2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine (PubChem CID 111361559) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
PubChem CID111361559
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC2CC2)cc1)NCCc1ccccc1F
InChIInChI=1S/C21H27FN4O2S/c1-2-23-21(24-14-13-17-5-3-4-6-20(17)22)25-15-16-7-11-19(12-8-16)29(27,28)26-18-9-10-18/h3-8,11-12,18,26H,2,9-10,13-15H2,1H3,(H2,23,24,25)
InChIKeyUCPTYRVOOXMMQL-UHFFFAOYSA-N
XLogP2.56
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.56
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

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362145
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111361563
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192043
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111362154
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977797
1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111239262
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942960
N-ethyl-4-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111363002
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111531242
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111363065
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111361894

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine (CID 111361559) is 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)NC2CC2)cc1)NCCc1ccccc1F.
What is the InChIKey of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The InChIKey is UCPTYRVOOXMMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-2-23-21(24-14-13-17-5-3-4-6-20(17)22)25-15-16-7-11-19(12-8-16)29(27,28)26-18-9-10-18/h3-8,11-12,18,26H,2,9-10,13-15H2,1H3,(H2,23,24,25).
What are the key properties of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine has a molecular weight of 418.54 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111361559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).