1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C22H33IN4O3S — CID 110056097

IUPAC1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCC1CCCC(N/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCCc2ccco2)C1.I
InChIInChI=1S/C22H32N4O3S.HI/c1-2-17-5-3-6-19(15-17)26-22(24-13-12-20-7-4-14-29-20)25-16-18-8-10-21(11-9-18)30(23,27)28;/h4,7-11,14,17,19H,2-3,5-6,12-13,15-16H2,1H3,(H2,23,27,28)(H2,24,25,26);1H
InChIKeyRMSDNICUDIBENI-UHFFFAOYSA-N
MW560.50 g/mol
LogP3.79
Rot. Bonds8

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

1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110056097) has the molecular formula C22H33IN4O3S and a molecular weight of 560.50 g/mol. Its IUPAC name is 1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID110056097
Molecular FormulaC22H33IN4O3S
Molecular Weight560.50 g/mol
Exact Mass560.13
IUPAC Name1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCC1CCCC(N/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCCc2ccco2)C1.I
InChIInChI=1S/C22H32N4O3S.HI/c1-2-17-5-3-6-19(15-17)26-22(24-13-12-20-7-4-14-29-20)25-16-18-8-10-21(11-9-18)30(23,27)28;/h4,7-11,14,17,19H,2-3,5-6,12-13,15-16H2,1H3,(H2,23,27,28)(H2,24,25,26);1H
InChIKeyRMSDNICUDIBENI-UHFFFAOYSA-N
XLogP3.79
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.50
LogP ≤ 53.79
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110059641
1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110060095
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111141706
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111240850
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111343623
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111248842
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111516788
methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111841345
1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111233478
2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 110056097) is 1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCC1CCCC(N/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCCc2ccco2)C1.I.
What is the InChIKey of 1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RMSDNICUDIBENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S.HI/c1-2-17-5-3-6-19(15-17)26-22(24-13-12-20-7-4-14-29-20)25-16-18-8-10-21(11-9-18)30(23,27)28;/h4,7-11,14,17,19H,2-3,5-6,12-13,15-16H2,1H3,(H2,23,27,28)(H2,24,25,26);1H.
What are the key properties of 1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 560.50 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110056097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).