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

C21H23ClN4O3S — CID 111176404

IUPAC2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine
SMILESNS(=O)(=O)c1ccc(CN/C(=N/Cc2cccc(Cl)c2)NCCc2ccco2)cc1
InChIInChI=1S/C21H23ClN4O3S/c22-18-4-1-3-17(13-18)15-26-21(24-11-10-19-5-2-12-29-19)25-14-16-6-8-20(9-7-16)30(23,27)28/h1-9,12-13H,10-11,14-15H2,(H2,23,27,28)(H2,24,25,26)
InChIKeyJHUSXRKRODMPOV-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.06
Rot. Bonds8

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

2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 111176404) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID111176404
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine
SMILESNS(=O)(=O)c1ccc(CN/C(=N/Cc2cccc(Cl)c2)NCCc2ccco2)cc1
InChIInChI=1S/C21H23ClN4O3S/c22-18-4-1-3-17(13-18)15-26-21(24-11-10-19-5-2-12-29-19)25-14-16-6-8-20(9-7-16)30(23,27)28/h1-9,12-13H,10-11,14-15H2,(H2,23,27,28)(H2,24,25,26)
InChIKeyJHUSXRKRODMPOV-UHFFFAOYSA-N
XLogP3.06
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111343623
1-[2-(furan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 110970313
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111358024
1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111218176
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]-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111610871
1-[2-(furan-2-yl)ethyl]-3-[(2-methyloxolan-2-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 110058488
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111516788
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
1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide
CID 110051071

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine (CID 111176404) is 2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine is NS(=O)(=O)c1ccc(CN/C(=N/Cc2cccc(Cl)c2)NCCc2ccco2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is JHUSXRKRODMPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c22-18-4-1-3-17(13-18)15-26-21(24-11-10-19-5-2-12-29-19)25-14-16-6-8-20(9-7-16)30(23,27)28/h1-9,12-13H,10-11,14-15H2,(H2,23,27,28)(H2,24,25,26).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine?
2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 446.96 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111176404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).