1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H33IN4O3S — CID 109409751

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C22H32N4O3S.HI/c1-17(2)26-30(28,29)16-19-11-9-18(10-12-19)13-24-22(23-3)25-14-21(15-27)20-7-5-4-6-8-20;/h4-12,17,21,26-27H,13-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyNBOUCMMEXBGATR-UHFFFAOYSA-N
MW560.50 g/mol
LogP2.57
Rot. Bonds10

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109409751) has the molecular formula C22H33IN4O3S and a molecular weight of 560.50 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109409751
Molecular FormulaC22H33IN4O3S
Molecular Weight560.50 g/mol
Exact Mass560.13
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C22H32N4O3S.HI/c1-17(2)26-30(28,29)16-19-11-9-18(10-12-19)13-24-22(23-3)25-14-21(15-27)20-7-5-4-6-8-20;/h4-12,17,21,26-27H,13-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyNBOUCMMEXBGATR-UHFFFAOYSA-N
XLogP2.57
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.50
LogP ≤ 52.57
H-Bond Donors ≤ 54
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-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109408802
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952455
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110952456
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 109408162
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109408702
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109409747
2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111004817
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000644
2-methyl-1-(2-phenylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111342662
2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968014
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111857024
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111132029

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109409751) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NBOUCMMEXBGATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S.HI/c1-17(2)26-30(28,29)16-19-11-9-18(10-12-19)13-24-22(23-3)25-14-21(15-27)20-7-5-4-6-8-20;/h4-12,17,21,26-27H,13-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 560.50 g/mol, XLogP of 2.57, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109409751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).