1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

C21H27FN4O2S — CID 111232179

IUPAC1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C21H27FN4O2S/c1-2-23-21(24-15-17-5-9-19(22)10-6-17)25-16-18-7-11-20(12-8-18)29(27,28)26-13-3-4-14-26/h5-12H,2-4,13-16H2,1H3,(H2,23,24,25)
InChIKeyKUNZRXSMHKZMIS-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.87
Rot. Bonds7

About 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111232179) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111232179
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C21H27FN4O2S/c1-2-23-21(24-15-17-5-9-19(22)10-6-17)25-16-18-7-11-20(12-8-18)29(27,28)26-13-3-4-14-26/h5-12H,2-4,13-16H2,1H3,(H2,23,24,25)
InChIKeyKUNZRXSMHKZMIS-UHFFFAOYSA-N
XLogP2.87
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
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-benzyl-1-ethyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110954073
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111902212
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111175928
1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111868332
1-ethyl-3-prop-2-enyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110980901
1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111359958
1-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258723
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110937740
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111250397
1-ethyl-3-(2-methoxyethyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110941636
1-butan-2-yl-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110944133
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111362154

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111232179) is 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is KUNZRXSMHKZMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-2-23-21(24-15-17-5-9-19(22)10-6-17)25-16-18-7-11-20(12-8-18)29(27,28)26-13-3-4-14-26/h5-12H,2-4,13-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 418.54 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111232179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).