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

C23H35IN4O3S — CID 110060095

IUPAC1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCC(C)C1CCC(N/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCCc2ccco2)CC1.I
InChIInChI=1S/C23H34N4O3S.HI/c1-17(2)19-7-9-20(10-8-19)27-23(25-14-13-21-4-3-15-30-21)26-16-18-5-11-22(12-6-18)31(24,28)29;/h3-6,11-12,15,17,19-20H,7-10,13-14,16H2,1-2H3,(H2,24,28,29)(H2,25,26,27);1H
InChIKeyAHQOQGCDSOTQHA-UHFFFAOYSA-N
MW574.53 g/mol
LogP4.04
Rot. Bonds8

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

1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110060095) has the molecular formula C23H35IN4O3S and a molecular weight of 574.53 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID110060095
Molecular FormulaC23H35IN4O3S
Molecular Weight574.53 g/mol
Exact Mass574.15
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCC(C)C1CCC(N/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCCc2ccco2)CC1.I
InChIInChI=1S/C23H34N4O3S.HI/c1-17(2)19-7-9-20(10-8-19)27-23(25-14-13-21-4-3-15-30-21)26-16-18-5-11-22(12-6-18)31(24,28)29;/h3-6,11-12,15,17,19-20H,7-10,13-14,16H2,1-2H3,(H2,24,28,29)(H2,25,26,27);1H
InChIKeyAHQOQGCDSOTQHA-UHFFFAOYSA-N
XLogP4.04
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.53
LogP ≤ 54.04
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-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111141706
1-(3-ethylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110056097
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-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111343623
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111240850
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-methyl-2-methylsulfanylpropyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111610871
methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111841345
2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111218176
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-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 110060095) is 1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is CC(C)C1CCC(N/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCCc2ccco2)CC1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AHQOQGCDSOTQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S.HI/c1-17(2)19-7-9-20(10-8-19)27-23(25-14-13-21-4-3-15-30-21)26-16-18-5-11-22(12-6-18)31(24,28)29;/h3-6,11-12,15,17,19-20H,7-10,13-14,16H2,1-2H3,(H2,24,28,29)(H2,25,26,27);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 574.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110060095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).