1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide

C20H29IN4O3S — CID 111417480

IUPAC1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCCS(=O)(=O)NCc1ccccc1.I
InChIInChI=1S/C20H28N4O3S.HI/c1-21-20(22-13-8-15-27-19-11-6-3-7-12-19)23-14-16-28(25,26)24-17-18-9-4-2-5-10-18;/h2-7,9-12,24H,8,13-17H2,1H3,(H2,21,22,23);1H
InChIKeyXFKLOOQMDSFVGO-UHFFFAOYSA-N
MW532.45 g/mol
LogP2.36
Rot. Bonds11

About 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide

1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111417480) has the molecular formula C20H29IN4O3S and a molecular weight of 532.45 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID111417480
Molecular FormulaC20H29IN4O3S
Molecular Weight532.45 g/mol
Exact Mass532.10
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCCS(=O)(=O)NCc1ccccc1.I
InChIInChI=1S/C20H28N4O3S.HI/c1-21-20(22-13-8-15-27-19-11-6-3-7-12-19)23-14-16-28(25,26)24-17-18-9-4-2-5-10-18;/h2-7,9-12,24H,8,13-17H2,1H3,(H2,21,22,23);1H
InChIKeyXFKLOOQMDSFVGO-UHFFFAOYSA-N
XLogP2.36
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005294
1-[2-(benzylsulfamoyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224583
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134753
1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182165
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111579771
1-[2-(benzylsulfamoyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111635236
2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111006033
1-[2-(benzylsulfamoyl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957739
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418459
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609855
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938900
N-benzyl-2-phenoxyethanesulfonamide
CID 11140850

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 111417480) is 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide is C/N=C(\NCCCOc1ccccc1)NCCS(=O)(=O)NCc1ccccc1.I.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is XFKLOOQMDSFVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S.HI/c1-21-20(22-13-8-15-27-19-11-6-3-7-12-19)23-14-16-28(25,26)24-17-18-9-4-2-5-10-18;/h2-7,9-12,24H,8,13-17H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 532.45 g/mol, XLogP of 2.36, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111417480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).