1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H33IN4O2S — CID 111360304

IUPAC1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCc1ccccc1C.I
InChIInChI=1S/C22H32N4O2S.HI/c1-5-23-22(24-14-19-11-7-6-10-18(19)4)25-15-20-12-8-9-13-21(20)16-29(27,28)26-17(2)3;/h6-13,17,26H,5,14-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyBPVPHAGSUGHAFO-UHFFFAOYSA-N
MW544.50 g/mol
LogP3.70
Rot. Bonds9

About 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111360304) has the molecular formula C22H33IN4O2S and a molecular weight of 544.50 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111360304
Molecular FormulaC22H33IN4O2S
Molecular Weight544.50 g/mol
Exact Mass544.14
IUPAC Name1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCc1ccccc1C.I
InChIInChI=1S/C22H32N4O2S.HI/c1-5-23-22(24-14-19-11-7-6-10-18(19)4)25-15-20-12-8-9-13-21(20)16-29(27,28)26-17(2)3;/h6-13,17,26H,5,14-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyBPVPHAGSUGHAFO-UHFFFAOYSA-N
XLogP3.70
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225594
1-ethyl-3-propan-2-yl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111126511
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111899760
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109430990
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111231188
1-cyclopropyl-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988187
1-ethyl-3-pentyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111129994
1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940464
1-(2-ethoxyethyl)-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111894490
1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110974120
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111607864
1-cyclopentyl-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110990456

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111360304) is 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCc1ccccc1C.I.
What is the InChIKey of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BPVPHAGSUGHAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S.HI/c1-5-23-22(24-14-19-11-7-6-10-18(19)4)25-15-20-12-8-9-13-21(20)16-29(27,28)26-17(2)3;/h6-13,17,26H,5,14-16H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 544.50 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111360304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).