2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C17H30IN5O3S — CID 111039747

IUPAC2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCN(C)S(=O)(=O)c1ccccc1C/N=C(\N)NCCCN1CCOCC1.I
InChIInChI=1S/C17H29N5O3S.HI/c1-21(2)26(23,24)16-7-4-3-6-15(16)14-20-17(18)19-8-5-9-22-10-12-25-13-11-22;/h3-4,6-7H,5,8-14H2,1-2H3,(H3,18,19,20);1H
InChIKeyXZLUZXQOZPENDG-UHFFFAOYSA-N
MW511.43 g/mol
LogP0.68
Rot. Bonds8

About 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111039747) has the molecular formula C17H30IN5O3S and a molecular weight of 511.43 g/mol. Its IUPAC name is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111039747
Molecular FormulaC17H30IN5O3S
Molecular Weight511.43 g/mol
Exact Mass511.11
IUPAC Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCN(C)S(=O)(=O)c1ccccc1C/N=C(\N)NCCCN1CCOCC1.I
InChIInChI=1S/C17H29N5O3S.HI/c1-21(2)26(23,24)16-7-4-3-6-15(16)14-20-17(18)19-8-5-9-22-10-12-25-13-11-22;/h3-4,6-7H,5,8-14H2,1-2H3,(H3,18,19,20);1H
InChIKeyXZLUZXQOZPENDG-UHFFFAOYSA-N
XLogP0.68
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972892
2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111077966
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111074543
1-(3-morpholin-4-ylpropyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 111074475
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022048
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine
CID 110914558
2-[2-(N-methylanilino)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056428
1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111064355
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110914565
1-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050553
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022049
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111039747) is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CN(C)S(=O)(=O)c1ccccc1C/N=C(\N)NCCCN1CCOCC1.I.
What is the InChIKey of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is XZLUZXQOZPENDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3S.HI/c1-21(2)26(23,24)16-7-4-3-6-15(16)14-20-17(18)19-8-5-9-22-10-12-25-13-11-22;/h3-4,6-7H,5,8-14H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 511.43 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111039747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).