1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine

C20H23N5O3S — CID 110970313

IUPAC1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESNS(=O)(=O)c1ccc(C/N=C(\NCCc2ccco2)NCc2ccccn2)cc1
InChIInChI=1S/C20H23N5O3S/c21-29(26,27)19-8-6-16(7-9-19)14-24-20(23-12-10-18-5-3-13-28-18)25-15-17-4-1-2-11-22-17/h1-9,11,13H,10,12,14-15H2,(H2,21,26,27)(H2,23,24,25)
InChIKeyKLXOWNYLZHHHJQ-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.80
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine

1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 110970313) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID110970313
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESNS(=O)(=O)c1ccc(C/N=C(\NCCc2ccco2)NCc2ccccn2)cc1
InChIInChI=1S/C20H23N5O3S/c21-29(26,27)19-8-6-16(7-9-19)14-24-20(23-12-10-18-5-3-13-28-18)25-15-17-4-1-2-11-22-17/h1-9,11,13H,10,12,14-15H2,(H2,21,26,27)(H2,23,24,25)
InChIKeyKLXOWNYLZHHHJQ-UHFFFAOYSA-N
XLogP1.80
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.80
H-Bond Donors ≤ 53
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-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111233478
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111516788
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111343623
1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111218176
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111191243
2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111176404
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111248842
1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide
CID 110051071
1-[2-(furan-2-yl)ethyl]-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111610871
1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110059641
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111240850
2-[2-(furan-2-yl)ethyl]-1-(2-phenylethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111134399

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine (CID 110970313) is 1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine is NS(=O)(=O)c1ccc(C/N=C(\NCCc2ccco2)NCc2ccccn2)cc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is KLXOWNYLZHHHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c21-29(26,27)19-8-6-16(7-9-19)14-24-20(23-12-10-18-5-3-13-28-18)25-15-17-4-1-2-11-22-17/h1-9,11,13H,10,12,14-15H2,(H2,21,26,27)(H2,23,24,25).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 413.50 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 110970313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).