1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine

C21H29FN4O3S — CID 111578445

IUPAC1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccco1)N1CCCC1)NCCS(=O)(=O)c1ccccc1F
InChIInChI=1S/C21H29FN4O3S/c1-2-23-21(24-11-15-30(27,28)20-10-4-3-8-17(20)22)25-16-18(19-9-7-14-29-19)26-12-5-6-13-26/h3-4,7-10,14,18H,2,5-6,11-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyRZLBSAYJFRXKFL-UHFFFAOYSA-N
MW436.55 g/mol
LogP2.58
Rot. Bonds9

About 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine

1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (PubChem CID 111578445) has the molecular formula C21H29FN4O3S and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
PubChem CID111578445
Molecular FormulaC21H29FN4O3S
Molecular Weight436.55 g/mol
Exact Mass436.19
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccco1)N1CCCC1)NCCS(=O)(=O)c1ccccc1F
InChIInChI=1S/C21H29FN4O3S/c1-2-23-21(24-11-15-30(27,28)20-10-4-3-8-17(20)22)25-16-18(19-9-7-14-29-19)26-12-5-6-13-26/h3-4,7-10,14,18H,2,5-6,11-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyRZLBSAYJFRXKFL-UHFFFAOYSA-N
XLogP2.58
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111578317
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111303913
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(methanesulfonamido)propyl]guanidine
CID 111007635
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111007520
2-chloro-N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111008056
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614875
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111009036
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)guanidine
CID 110941478
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111008446
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111008732
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111007996
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111304228

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (CID 111578445) is 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is CCN/C(=N\CC(c1ccco1)N1CCCC1)NCCS(=O)(=O)c1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The InChIKey is RZLBSAYJFRXKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O3S/c1-2-23-21(24-11-15-30(27,28)20-10-4-3-8-17(20)22)25-16-18(19-9-7-14-29-19)26-12-5-6-13-26/h3-4,7-10,14,18H,2,5-6,11-13,15-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine has a molecular weight of 436.55 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is sourced from PubChem (CID 111578445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).